Molecule SMILES: CC1(CC2CC1O2)C=O
Rotational constants A, B, C (GHz): 2.58834, 1.66197, 1.35347
Dipole moment mu (Debye): 1.8796
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1013.8666
Zero-point vibrational energy (Hartree): 0.159111
Internal energy at 0 K (Hartree): -423.015878
Internal energy at 298.15 K (Hartree): -423.007844
Enthalpy at 298.15 K (Hartree): -423.0069
Free energy at 298.15 K (Hartree): -423.048386
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1855.2843242741
Atomization energy at 298.15 K (kcal/mol): -1867.1298116671
Atomization enthalpy at 298.15 K (kcal/mol): -1877.798719685
Atomization free energy at 298.15 K (kcal/mol): -1726.1724649971