Molecule SMILES: CC1C2CC1C(O2)C=O
Rotational constants A, B, C (GHz): 4.17393, 1.14568, 1.12555
Dipole moment mu (Debye): 3.6368
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1156.7392
Zero-point vibrational energy (Hartree): 0.159155
Internal energy at 0 K (Hartree): -423.007956
Internal energy at 298.15 K (Hartree): -422.999907
Enthalpy at 298.15 K (Hartree): -422.998962
Free energy at 298.15 K (Hartree): -423.040613
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1850.313197976
Atomization energy at 298.15 K (kcal/mol): -1862.1492727341
Atomization enthalpy at 298.15 K (kcal/mol): -1872.817553243
Atomization free energy at 298.15 K (kcal/mol): -1721.2948375401