Molecule SMILES: ON=C1CCC1C=O
Rotational constants A, B, C (GHz): 3.76675, 1.40466, 1.15112
Dipole moment mu (Debye): 2.1314
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1018.1858
Zero-point vibrational energy (Hartree): 0.11689
Internal energy at 0 K (Hartree): -399.753014
Internal energy at 298.15 K (Hartree): -399.744986
Enthalpy at 298.15 K (Hartree): -399.744042
Free energy at 298.15 K (Hartree): -399.786311
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1445.921298016
Atomization energy at 298.15 K (kcal/mol): -1454.215084469
Atomization enthalpy at 298.15 K (kcal/mol): -1462.512635976
Atomization free energy at 298.15 K (kcal/mol): -1346.179997484