Molecule SMILES: CC1C(C=O)C2CC12O
Rotational constants A, B, C (GHz): 2.75984, 1.39255, 1.16804
Dipole moment mu (Debye): 1.3663
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1110.3694
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -423.001824
Internal energy at 298.15 K (Hartree): -422.992641
Enthalpy at 298.15 K (Hartree): -422.991697
Free energy at 298.15 K (Hartree): -423.035537
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1846.4653127881
Atomization energy at 298.15 K (kcal/mol): -1857.58979234
Atomization enthalpy at 298.15 K (kcal/mol): -1868.258700358
Atomization free energy at 298.15 K (kcal/mol): -1718.109601856