Molecule SMILES: O=C1CCC2C3C1CN23
Rotational constants A, B, C (GHz): 2.92374, 1.7508, 1.33559
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 969.7355
Zero-point vibrational energy (Hartree): 0.150457
Internal energy at 0 K (Hartree): -401.930926
Internal energy at 298.15 K (Hartree): -401.92405
Enthalpy at 298.15 K (Hartree): -401.923106
Free energy at 298.15 K (Hartree): -401.962187
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1790.0478611251
Atomization energy at 298.15 K (kcal/mol): -1801.7314511961
Atomization enthalpy at 298.15 K (kcal/mol): -1811.807363209
Atomization free energy at 298.15 K (kcal/mol): -1666.7868957641