Molecule SMILES: CC1C2CC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.41556, 1.66793, 1.25196
Dipole moment mu (Debye): 2.0476
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1060.1562
Zero-point vibrational energy (Hartree): 0.159751
Internal energy at 0 K (Hartree): -423.044035
Internal energy at 298.15 K (Hartree): -423.035628
Enthalpy at 298.15 K (Hartree): -423.034684
Free energy at 298.15 K (Hartree): -423.076753
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1872.9530951871
Atomization energy at 298.15 K (kcal/mol): -1884.5645217231
Atomization enthalpy at 298.15 K (kcal/mol): -1895.2334297411
Atomization free energy at 298.15 K (kcal/mol): -1743.9730128001