Molecule SMILES: O=C1C2CC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.28506, 1.95629, 1.73623
Dipole moment mu (Debye): 4.062
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 823.4105
Zero-point vibrational energy (Hartree): 0.127497
Internal energy at 0 K (Hartree): -400.716483
Internal energy at 298.15 K (Hartree): -400.710616
Enthalpy at 298.15 K (Hartree): -400.709672
Free energy at 298.15 K (Hartree): -400.746552
Heat capacity at 298.15 K (cal/mol K): 24.663
Atomization energy at 0 K (kcal/mol): -1655.825568552
Atomization energy at 298.15 K (kcal/mol): -1666.3652097161
Atomization enthalpy at 298.15 K (kcal/mol): -1675.255129719
Atomization free energy at 298.15 K (kcal/mol): -1545.187574235