Molecule SMILES: O=CC1CC2C3CN1C23
Rotational constants A, B, C (GHz): 3.65809, 1.41683, 1.27918
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1014.1062
Zero-point vibrational energy (Hartree): 0.149256
Internal energy at 0 K (Hartree): -401.911357
Internal energy at 298.15 K (Hartree): -401.904263
Enthalpy at 298.15 K (Hartree): -401.903319
Free energy at 298.15 K (Hartree): -401.943161
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1777.7681375041
Atomization energy at 298.15 K (kcal/mol): -1789.3149306131
Atomization enthalpy at 298.15 K (kcal/mol): -1799.390842626
Atomization free energy at 298.15 K (kcal/mol): -1654.84790953