Molecule SMILES: CC1C2OC2CC1C=O
Rotational constants A, B, C (GHz): 2.49042, 1.55138, 1.21985
Dipole moment mu (Debye): 3.5542
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1077.9294
Zero-point vibrational energy (Hartree): 0.158882
Internal energy at 0 K (Hartree): -423.032555
Internal energy at 298.15 K (Hartree): -423.024111
Enthalpy at 298.15 K (Hartree): -423.023167
Free energy at 298.15 K (Hartree): -423.066277
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1865.7492918671
Atomization energy at 298.15 K (kcal/mol): -1877.33750057
Atomization enthalpy at 298.15 K (kcal/mol): -1888.006408588
Atomization free energy at 298.15 K (kcal/mol): -1737.399228516