Molecule SMILES: CC1C2CC(=O)COC12
Rotational constants A, B, C (GHz): 3.20408, 1.2871, 1.12568
Dipole moment mu (Debye): 2.4529
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1139.3413
Zero-point vibrational energy (Hartree): 0.159437
Internal energy at 0 K (Hartree): -423.033282
Internal energy at 298.15 K (Hartree): -423.025042
Enthalpy at 298.15 K (Hartree): -423.024098
Free energy at 298.15 K (Hartree): -423.066306
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1866.2054909101
Atomization energy at 298.15 K (kcal/mol): -1877.921711449
Atomization enthalpy at 298.15 K (kcal/mol): -1888.590619467
Atomization free energy at 298.15 K (kcal/mol): -1737.4174262771