Molecule SMILES: [O-]C(=O)C1[NH2+]C2CC1C2
Rotational constants A, B, C (GHz): 3.43188, 1.34989, 1.21472
Dipole moment mu (Debye): 5.2839
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1056.5173
Zero-point vibrational energy (Hartree): 0.151074
Internal energy at 0 K (Hartree): -439.101103
Internal energy at 298.15 K (Hartree): -439.094049
Enthalpy at 298.15 K (Hartree): -439.093105
Free energy at 298.15 K (Hartree): -439.132859
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1760.1596074551
Atomization energy at 298.15 K (kcal/mol): -1771.730873415
Atomization enthalpy at 298.15 K (kcal/mol): -1781.806785428
Atomization free energy at 298.15 K (kcal/mol): -1636.953235377