Molecule SMILES: OCC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.05672, 0.91771, 0.81731
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1415.2202
Zero-point vibrational energy (Hartree): 0.133404
Internal energy at 0 K (Hartree): -458.973868
Internal energy at 298.15 K (Hartree): -458.964616
Enthalpy at 298.15 K (Hartree): -458.963671
Free energy at 298.15 K (Hartree): -459.009015
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1692.5894383351
Atomization energy at 298.15 K (kcal/mol): -1701.892886769
Atomization enthalpy at 298.15 K (kcal/mol): -1711.375175268
Atomization free energy at 298.15 K (kcal/mol): -1578.248513409