Molecule SMILES: O=CC1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.95063, 1.96347, 1.6648
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 792.9125
Zero-point vibrational energy (Hartree): 0.11818
Internal energy at 0 K (Hartree): -362.564188
Internal energy at 298.15 K (Hartree): -362.557379
Enthalpy at 298.15 K (Hartree): -362.556434
Free energy at 298.15 K (Hartree): -362.59595
Heat capacity at 298.15 K (cal/mol K): 25.39
Atomization energy at 0 K (kcal/mol): -1464.1071363451
Atomization energy at 298.15 K (kcal/mol): -1473.1664837781
Atomization enthalpy at 298.15 K (kcal/mol): -1481.463407776
Atomization free energy at 298.15 K (kcal/mol): -1363.6586331701