Molecule SMILES: CCC1OC1C(C)=O
Rotational constants A, B, C (GHz): 3.59153, 1.22684, 1.19207
Dipole moment mu (Debye): 1.9369
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1120.2217
Zero-point vibrational energy (Hartree): 0.150736
Internal energy at 0 K (Hartree): -384.943875
Internal energy at 298.15 K (Hartree): -384.934699
Enthalpy at 298.15 K (Hartree): -384.933754
Free energy at 298.15 K (Hartree): -384.978491
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1713.949844695
Atomization energy at 298.15 K (kcal/mol): -1724.189536557
Atomization enthalpy at 298.15 K (kcal/mol): -1734.26544857
Atomization free energy at 298.15 K (kcal/mol): -1595.287892795