Molecule SMILES: CC1C2C1C(CO)C2O
Rotational constants A, B, C (GHz): 3.01076, 1.14222, 1.01945
Dipole moment mu (Debye): 2.0465
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1268.6635
Zero-point vibrational energy (Hartree): 0.182554
Internal energy at 0 K (Hartree): -424.187697
Internal energy at 298.15 K (Hartree): -424.178645
Enthalpy at 298.15 K (Hartree): -424.177701
Free energy at 298.15 K (Hartree): -424.221028
Heat capacity at 298.15 K (cal/mol K): 35.196
Atomization energy at 0 K (kcal/mol): -1962.7596732311
Atomization energy at 298.15 K (kcal/mol): -1975.7434619501
Atomization enthalpy at 298.15 K (kcal/mol): -1987.5983619781
Atomization free energy at 298.15 K (kcal/mol): -1820.7932920891