Molecule SMILES: C1C(=CC(=O)N1)CC=O
Rotational constants A, B, C (GHz): 4.56275, 0.86099, 0.79003
Dipole moment mu (Debye): 2.4883
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1396.2065
Zero-point vibrational energy (Hartree): 0.123708
Internal energy at 0 K (Hartree): -437.94278
Internal energy at 298.15 K (Hartree): -437.934073
Enthalpy at 298.15 K (Hartree): -437.933129
Free energy at 298.15 K (Hartree): -437.97823
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1661.1531199621
Atomization energy at 298.15 K (kcal/mol): -1669.910008057
Atomization enthalpy at 298.15 K (kcal/mol): -1678.79992806
Atomization free energy at 298.15 K (kcal/mol): -1553.635727902