Molecule SMILES: c1cnoc1CCC=O
Rotational constants A, B, C (GHz): 6.2689, 0.70169, 0.66565
Dipole moment mu (Debye): 2.3915
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1605.8097
Zero-point vibrational energy (Hartree): 0.123569
Internal energy at 0 K (Hartree): -437.89153
Internal energy at 298.15 K (Hartree): -437.883118
Enthalpy at 298.15 K (Hartree): -437.882173
Free energy at 298.15 K (Hartree): -437.926607
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1628.9932837121
Atomization energy at 298.15 K (kcal/mol): -1637.9352869621
Atomization enthalpy at 298.15 K (kcal/mol): -1646.824579456
Atomization free energy at 298.15 K (kcal/mol): -1521.2418307951