Molecule SMILES: CC12C3C(CN13)C2C=O
Rotational constants A, B, C (GHz): 2.85514, 1.50679, 1.1524
Dipole moment mu (Debye): 2.0598
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1079.6367
Zero-point vibrational energy (Hartree): 0.147099
Internal energy at 0 K (Hartree): -401.892784
Internal energy at 298.15 K (Hartree): -401.884872
Enthalpy at 298.15 K (Hartree): -401.883928
Free energy at 298.15 K (Hartree): -401.925319
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1766.113412847
Atomization energy at 298.15 K (kcal/mol): -1777.146903594
Atomization enthalpy at 298.15 K (kcal/mol): -1787.222815607
Atomization free energy at 298.15 K (kcal/mol): -1643.6518939521