Molecule SMILES: O=C1COCC2CC2C1
Rotational constants A, B, C (GHz): 2.54125, 1.57645, 1.08573
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1119.1293
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -423.02599
Internal energy at 298.15 K (Hartree): -423.018165
Enthalpy at 298.15 K (Hartree): -423.017221
Free energy at 298.15 K (Hartree): -423.058466
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1861.629695282
Atomization energy at 298.15 K (kcal/mol): -1873.606332056
Atomization enthalpy at 298.15 K (kcal/mol): -1884.275240074
Atomization free energy at 298.15 K (kcal/mol): -1732.497755717