Molecule SMILES: O=CCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 5.91015, 0.69903, 0.66754
Dipole moment mu (Debye): 2.1471
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1613.0164
Zero-point vibrational energy (Hartree): 0.132661
Internal energy at 0 K (Hartree): -458.955911
Internal energy at 298.15 K (Hartree): -458.946607
Enthalpy at 298.15 K (Hartree): -458.945663
Free energy at 298.15 K (Hartree): -458.992223
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1681.3212592221
Atomization energy at 298.15 K (kcal/mol): -1690.592077188
Atomization enthalpy at 298.15 K (kcal/mol): -1700.0749931961
Atomization free energy at 298.15 K (kcal/mol): -1567.7113822811