Molecule SMILES: C1CC1C2(CC(=O)C2)O
Rotational constants A, B, C (GHz): 3.4121, 1.05596, 1.00414
Dipole moment mu (Debye): 1.8447
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1254.8923
Zero-point vibrational energy (Hartree): 0.156881
Internal energy at 0 K (Hartree): -423.016937
Internal energy at 298.15 K (Hartree): -423.008048
Enthalpy at 298.15 K (Hartree): -423.007104
Free energy at 298.15 K (Hartree): -423.050831
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1855.948856305
Atomization energy at 298.15 K (kcal/mol): -1867.257823503
Atomization enthalpy at 298.15 K (kcal/mol): -1877.926731521
Atomization free energy at 298.15 K (kcal/mol): -1727.7067245021