Molecule SMILES: CCOC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.16209, 1.13673, 0.92772
Dipole moment mu (Debye): 3.933
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1278.3935
Zero-point vibrational energy (Hartree): 0.13395
Internal energy at 0 K (Hartree): -458.94536
Internal energy at 298.15 K (Hartree): -458.936706
Enthalpy at 298.15 K (Hartree): -458.935762
Free energy at 298.15 K (Hartree): -458.979603
Heat capacity at 298.15 K (cal/mol K): 31.281
Atomization energy at 0 K (kcal/mol): -1674.7004117631
Atomization energy at 298.15 K (kcal/mol): -1684.3791105791
Atomization enthalpy at 298.15 K (kcal/mol): -1693.8620265871
Atomization free energy at 298.15 K (kcal/mol): -1559.7922187011