Molecule SMILES: CC1C2C3CN1C3C2=O
Rotational constants A, B, C (GHz): 2.51789, 2.04695, 1.44532
Dipole moment mu (Debye): 2.8919
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 940.6856
Zero-point vibrational energy (Hartree): 0.149321
Internal energy at 0 K (Hartree): -401.903255
Internal energy at 298.15 K (Hartree): -401.896222
Enthalpy at 298.15 K (Hartree): -401.895278
Free energy at 298.15 K (Hartree): -401.934423
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1772.684059586
Atomization energy at 298.15 K (kcal/mol): -1784.2691307441
Atomization enthalpy at 298.15 K (kcal/mol): -1794.345042757
Atomization free energy at 298.15 K (kcal/mol): -1649.364735888