Molecule SMILES: CC1CC1C1OC1C=O
Rotational constants A, B, C (GHz): 3.26959, 1.00602, 0.88419
Dipole moment mu (Debye): 3.0812
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1367.633
Zero-point vibrational energy (Hartree): 0.156975
Internal energy at 0 K (Hartree): -422.99744
Internal energy at 298.15 K (Hartree): -422.988217
Enthalpy at 298.15 K (Hartree): -422.987273
Free energy at 298.15 K (Hartree): -423.032192
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1843.7143133321
Atomization energy at 298.15 K (kcal/mol): -1854.8136925241
Atomization enthalpy at 298.15 K (kcal/mol): -1865.4826005421
Atomization free energy at 298.15 K (kcal/mol): -1716.0105842511