Molecule SMILES: CC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 5.85608, 0.86875, 0.79892
Dipole moment mu (Debye): 1.6402
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1421.5066
Zero-point vibrational energy (Hartree): 0.150926
Internal energy at 0 K (Hartree): -384.942098
Internal energy at 298.15 K (Hartree): -384.932931
Enthalpy at 298.15 K (Hartree): -384.931987
Free energy at 298.15 K (Hartree): -384.977762
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1712.834761202
Atomization energy at 298.15 K (kcal/mol): -1723.080100645
Atomization enthalpy at 298.15 K (kcal/mol): -1733.156640167
Atomization free energy at 298.15 K (kcal/mol): -1594.830438734