Molecule SMILES: CC1C2CC1(CC=O)O2
Rotational constants A, B, C (GHz): 3.23985, 1.04875, 0.94286
Dipole moment mu (Debye): 3.1374
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1302.6995
Zero-point vibrational energy (Hartree): 0.15685
Internal energy at 0 K (Hartree): -422.969689
Internal energy at 298.15 K (Hartree): -422.960768
Enthalpy at 298.15 K (Hartree): -422.959824
Free energy at 298.15 K (Hartree): -423.004316
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1826.3003110731
Atomization energy at 298.15 K (kcal/mol): -1837.5891979831
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2581060011
Atomization free energy at 298.15 K (kcal/mol): -1698.5181433671