Molecule SMILES: O=CC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.56044, 1.78754, 1.65617
Dipole moment mu (Debye): 3.0033
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 764.1658
Zero-point vibrational energy (Hartree): 0.095061
Internal energy at 0 K (Hartree): -361.342894
Internal energy at 298.15 K (Hartree): -361.336924
Enthalpy at 298.15 K (Hartree): -361.33598
Free energy at 298.15 K (Hartree): -361.373133
Heat capacity at 298.15 K (cal/mol K): 22.655
Atomization energy at 0 K (kcal/mol): -1325.5857796131
Atomization energy at 298.15 K (kcal/mol): -1333.3945016091
Atomization enthalpy at 298.15 K (kcal/mol): -1340.506061106
Atomization free energy at 298.15 K (kcal/mol): -1237.552542003