Molecule SMILES: O=CC1C2C3CN1CC23
Rotational constants A, B, C (GHz): 3.47249, 1.52192, 1.47964
Dipole moment mu (Debye): 3.3636
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 951.0777
Zero-point vibrational energy (Hartree): 0.150614
Internal energy at 0 K (Hartree): -401.940368
Internal energy at 298.15 K (Hartree): -401.933663
Enthalpy at 298.15 K (Hartree): -401.932719
Free energy at 298.15 K (Hartree): -401.971551
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1795.972801103
Atomization energy at 298.15 K (kcal/mol): -1807.7636952131
Atomization enthalpy at 298.15 K (kcal/mol): -1817.839607226
Atomization free energy at 298.15 K (kcal/mol): -1672.6628900401