Molecule SMILES: CC1C2CC1C2(O)C=O
Rotational constants A, B, C (GHz): 3.97756, 1.16706, 1.01624
Dipole moment mu (Debye): 2.4268
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1201.4015
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -422.98202
Internal energy at 298.15 K (Hartree): -422.973706
Enthalpy at 298.15 K (Hartree): -422.972762
Free energy at 298.15 K (Hartree): -423.014632
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1834.038124552
Atomization energy at 298.15 K (kcal/mol): -1845.7079094251
Atomization enthalpy at 298.15 K (kcal/mol): -1856.376817443
Atomization free energy at 298.15 K (kcal/mol): -1704.9915262111