Molecule SMILES: C1C(=NO)C=CC1=O
Rotational constants A, B, C (GHz): 6.4946, 1.2975, 1.08874
Dipole moment mu (Debye): 2.9305
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 993.1983
Zero-point vibrational energy (Hartree): 0.095483
Internal energy at 0 K (Hartree): -398.594809
Internal energy at 298.15 K (Hartree): -398.587903
Enthalpy at 298.15 K (Hartree): -398.586959
Free energy at 298.15 K (Hartree): -398.626086
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1346.988856585
Atomization energy at 298.15 K (kcal/mol): -1354.209602648
Atomization enthalpy at 298.15 K (kcal/mol): -1361.321162145
Atomization free energy at 298.15 K (kcal/mol): -1259.350949645