Molecule SMILES: CC1C2CC1(O)C2C=O
Rotational constants A, B, C (GHz): 2.67523, 1.19367, 1.10925
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1201.9997
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -422.983116
Internal energy at 298.15 K (Hartree): -422.974238
Enthalpy at 298.15 K (Hartree): -422.973294
Free energy at 298.15 K (Hartree): -423.016727
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1834.7258744161
Atomization energy at 298.15 K (kcal/mol): -1846.0417442131
Atomization enthalpy at 298.15 K (kcal/mol): -1856.7106522311
Atomization free energy at 298.15 K (kcal/mol): -1706.3061575661