Molecule SMILES: CC1(CO)NC=CC1=O
Rotational constants A, B, C (GHz): 2.35717, 1.521, 1.23476
Dipole moment mu (Debye): 3.4829
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1078.4668
Zero-point vibrational energy (Hartree): 0.147519
Internal energy at 0 K (Hartree): -439.120357
Internal energy at 298.15 K (Hartree): -439.111481
Enthalpy at 298.15 K (Hartree): -439.110537
Free energy at 298.15 K (Hartree): -439.15366
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1772.2416657411
Atomization energy at 298.15 K (kcal/mol): -1782.669610303
Atomization enthalpy at 298.15 K (kcal/mol): -1792.745522316
Atomization free energy at 298.15 K (kcal/mol): -1650.0060500861