Molecule SMILES: c1cn(cc1CO)C=O
Rotational constants A, B, C (GHz): 4.59404, 0.91293, 0.77039
Dipole moment mu (Debye): 1.7297
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1398.9373
Zero-point vibrational energy (Hartree): 0.124896
Internal energy at 0 K (Hartree): -437.934339
Internal energy at 298.15 K (Hartree): -437.926071
Enthalpy at 298.15 K (Hartree): -437.925127
Free energy at 298.15 K (Hartree): -437.967753
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1655.8563164931
Atomization energy at 298.15 K (kcal/mol): -1664.888681039
Atomization enthalpy at 298.15 K (kcal/mol): -1673.778601042
Atomization free energy at 298.15 K (kcal/mol): -1547.0613161091