Molecule SMILES: O=CC(C1CN1)N1CC1
Rotational constants A, B, C (GHz): 2.16311, 1.40568, 0.9248
Dipole moment mu (Debye): 3.5158
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1269.503
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -419.143651
Internal energy at 298.15 K (Hartree): -419.13451
Enthalpy at 298.15 K (Hartree): -419.133565
Free energy at 298.15 K (Hartree): -419.178623
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1774.587921892
Atomization energy at 298.15 K (kcal/mol): -1785.738129313
Atomization enthalpy at 298.15 K (kcal/mol): -1796.406409822
Atomization free energy at 298.15 K (kcal/mol): -1646.6620546251