Molecule SMILES: O=CC1CN1C1CC1
Rotational constants A, B, C (GHz): 4.00368, 1.32566, 1.08816
Dipole moment mu (Debye): 2.8147
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1087.8598
Zero-point vibrational energy (Hartree): 0.141037
Internal energy at 0 K (Hartree): -363.819263
Internal energy at 298.15 K (Hartree): -363.811435
Enthalpy at 298.15 K (Hartree): -363.810491
Free energy at 298.15 K (Hartree): -363.852049
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1623.826374606
Atomization energy at 298.15 K (kcal/mol): -1634.0233958561
Atomization enthalpy at 298.15 K (kcal/mol): -1643.506939373
Atomization free energy at 298.15 K (kcal/mol): -1510.649478875