Molecule SMILES: CCC1CC1OCC=O
Rotational constants A, B, C (GHz): 2.97324, 0.76135, 0.65184
Dipole moment mu (Debye): 2.7368
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1750.7742
Zero-point vibrational energy (Hartree): 0.179105
Internal energy at 0 K (Hartree): -424.209791
Internal energy at 298.15 K (Hartree): -424.199406
Enthalpy at 298.15 K (Hartree): -424.198461
Free energy at 298.15 K (Hartree): -424.246905
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1976.6238570771
Atomization energy at 298.15 K (kcal/mol): -1988.7711762991
Atomization enthalpy at 298.15 K (kcal/mol): -2000.6254488181
Atomization free energy at 298.15 K (kcal/mol): -1837.0313424821