Molecule SMILES: [O-]C(=O)C1(CC1)C1C[NH2+]1
Rotational constants A, B, C (GHz): 2.34907, 1.61341, 1.13667
Dipole moment mu (Debye): 6.1441
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1099.1756
Zero-point vibrational energy (Hartree): 0.148466
Internal energy at 0 K (Hartree): -439.087198
Internal energy at 298.15 K (Hartree): -439.079088
Enthalpy at 298.15 K (Hartree): -439.078143
Free energy at 298.15 K (Hartree): -439.120147
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1751.4340948101
Atomization energy at 298.15 K (kcal/mol): -1762.3427112661
Atomization enthalpy at 298.15 K (kcal/mol): -1772.41799577
Atomization free energy at 298.15 K (kcal/mol): -1628.976340969