Molecule SMILES: CC1C2OCC12C(C)=O
Rotational constants A, B, C (GHz): 2.65923, 1.3368, 1.09491
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1182.11
Zero-point vibrational energy (Hartree): 0.157142
Internal energy at 0 K (Hartree): -423.007951
Internal energy at 298.15 K (Hartree): -422.998793
Enthalpy at 298.15 K (Hartree): -422.997849
Free energy at 298.15 K (Hartree): -423.042081
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1850.3100604311
Atomization energy at 298.15 K (kcal/mol): -1861.450227708
Atomization enthalpy at 298.15 K (kcal/mol): -1872.119135726
Atomization free energy at 298.15 K (kcal/mol): -1722.216020752