Molecule SMILES: CC1C2CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.60223, 1.48047, 1.29242
Dipole moment mu (Debye): 2.4273
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1073.4954
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -423.030398
Internal energy at 298.15 K (Hartree): -423.022314
Enthalpy at 298.15 K (Hartree): -423.02137
Free energy at 298.15 K (Hartree): -423.062715
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1864.3957549541
Atomization energy at 298.15 K (kcal/mol): -1876.2098668971
Atomization enthalpy at 298.15 K (kcal/mol): -1886.878774915
Atomization free energy at 298.15 K (kcal/mol): -1735.1640414581