Molecule SMILES: O=C1CC2C3CN3C12
Rotational constants A, B, C (GHz): 4.00734, 2.10653, 1.82135
Dipole moment mu (Debye): 3.151
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 751.9057
Zero-point vibrational energy (Hartree): 0.119404
Internal energy at 0 K (Hartree): -362.599404
Internal energy at 298.15 K (Hartree): -362.593213
Enthalpy at 298.15 K (Hartree): -362.592269
Free energy at 298.15 K (Hartree): -362.62962
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1486.205493289
Atomization energy at 298.15 K (kcal/mol): -1495.652641284
Atomization enthalpy at 298.15 K (kcal/mol): -1503.950192791
Atomization free energy at 298.15 K (kcal/mol): -1384.7868612