Molecule SMILES: CC1C2COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.80209, 1.49255, 1.43331
Dipole moment mu (Debye): 3.6619
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1019.7836
Zero-point vibrational energy (Hartree): 0.160808
Internal energy at 0 K (Hartree): -423.055828
Internal energy at 298.15 K (Hartree): -423.048189
Enthalpy at 298.15 K (Hartree): -423.047245
Free energy at 298.15 K (Hartree): -423.087724
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1880.3533088241
Atomization energy at 298.15 K (kcal/mol): -1892.446662272
Atomization enthalpy at 298.15 K (kcal/mol): -1903.11557029
Atomization free energy at 298.15 K (kcal/mol): -1750.857414039