Molecule SMILES: O=CC1NC11CC2CC12
Rotational constants A, B, C (GHz): 3.39207, 1.09813, 1.02362
Dipole moment mu (Debye): 3.7971
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1217.5155
Zero-point vibrational energy (Hartree): 0.147391
Internal energy at 0 K (Hartree): -401.897978
Internal energy at 298.15 K (Hartree): -401.890049
Enthalpy at 298.15 K (Hartree): -401.889105
Free energy at 298.15 K (Hartree): -401.930757
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1769.372694593
Atomization energy at 298.15 K (kcal/mol): -1780.395517687
Atomization enthalpy at 298.15 K (kcal/mol): -1790.4714297
Atomization free energy at 298.15 K (kcal/mol): -1647.064287894