Molecule SMILES: CC1C2CCC2CC1=O
Rotational constants A, B, C (GHz): 2.48139, 1.5909, 1.18338
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1123.1013
Zero-point vibrational energy (Hartree): 0.183455
Internal energy at 0 K (Hartree): -387.120535
Internal energy at 298.15 K (Hartree): -387.112116
Enthalpy at 298.15 K (Hartree): -387.111172
Free energy at 298.15 K (Hartree): -387.153895
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -2057.2907665361
Atomization energy at 298.15 K (kcal/mol): -2070.6723959611
Atomization enthalpy at 298.15 K (kcal/mol): -2082.527295989
Atomization free energy at 298.15 K (kcal/mol): -1915.5986068271