Molecule SMILES: [O-]C(=O)C12CC1C[NH2+]2
Rotational constants A, B, C (GHz): 3.88251, 1.86547, 1.43875
Dipole moment mu (Debye): 4.9435
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 853.9875
Zero-point vibrational energy (Hartree): 0.12044
Internal energy at 0 K (Hartree): -399.794593
Internal energy at 298.15 K (Hartree): -399.787808
Enthalpy at 298.15 K (Hartree): -399.786864
Free energy at 298.15 K (Hartree): -399.825691
Heat capacity at 298.15 K (cal/mol K): 25.822
Atomization energy at 0 K (kcal/mol): -1472.0124947271
Atomization energy at 298.15 K (kcal/mol): -1481.086274867
Atomization enthalpy at 298.15 K (kcal/mol): -1489.383826374
Atomization free energy at 298.15 K (kcal/mol): -1370.891301904