Molecule SMILES: CC1C(O)CCC1=O
Rotational constants A, B, C (GHz): 3.1699, 1.83676, 1.32869
Dipole moment mu (Debye): 3.3367
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 942.9225
Zero-point vibrational energy (Hartree): 0.153543
Internal energy at 0 K (Hartree): -384.974928
Internal energy at 298.15 K (Hartree): -384.96676
Enthalpy at 298.15 K (Hartree): -384.965815
Free energy at 298.15 K (Hartree): -385.007445
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1733.435881672
Atomization energy at 298.15 K (kcal/mol): -1744.308102606
Atomization enthalpy at 298.15 K (kcal/mol): -1754.384014619
Atomization free energy at 298.15 K (kcal/mol): -1613.456788381