Molecule SMILES: OCC1(O)CC=CC1=O
Rotational constants A, B, C (GHz): 2.60294, 1.56412, 1.23937
Dipole moment mu (Debye): 3.5537
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1038.2073
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -458.993508
Internal energy at 298.15 K (Hartree): -458.985322
Enthalpy at 298.15 K (Hartree): -458.984377
Free energy at 298.15 K (Hartree): -459.026288
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1704.9137150951
Atomization energy at 298.15 K (kcal/mol): -1714.886088123
Atomization enthalpy at 298.15 K (kcal/mol): -1724.368376622
Atomization free energy at 298.15 K (kcal/mol): -1589.0874763661