Molecule SMILES: O=C1C2C3C2C2(CN2)C13
Rotational constants A, B, C (GHz): 3.2952, 1.5884, 1.31876
Dipole moment mu (Debye): 4.6119
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 969.0173
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -400.681743
Internal energy at 298.15 K (Hartree): -400.674962
Enthalpy at 298.15 K (Hartree): -400.674018
Free energy at 298.15 K (Hartree): -400.712854
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1634.025905892
Atomization energy at 298.15 K (kcal/mol): -1643.9920038301
Atomization enthalpy at 298.15 K (kcal/mol): -1652.881923833
Atomization free energy at 298.15 K (kcal/mol): -1524.0417759531