Molecule SMILES: O=CC12C3C(CN13)C2=O
Rotational constants A, B, C (GHz): 2.83178, 1.69786, 1.21488
Dipole moment mu (Debye): 3.3396
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 974.9199
Zero-point vibrational energy (Hartree): 0.100086
Internal energy at 0 K (Hartree): -436.631554
Internal energy at 298.15 K (Hartree): -436.624317
Enthalpy at 298.15 K (Hartree): -436.623373
Free energy at 298.15 K (Hartree): -436.66374
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1466.1986238421
Atomization energy at 298.15 K (kcal/mol): -1474.100844679
Atomization enthalpy at 298.15 K (kcal/mol): -1481.804772672
Atomization free energy at 298.15 K (kcal/mol): -1370.0040041781