Molecule SMILES: CC1C2CC2C(O)C1O
Rotational constants A, B, C (GHz): 2.41098, 1.62673, 1.23978
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1094.0246
Zero-point vibrational energy (Hartree): 0.183228
Internal energy at 0 K (Hartree): -424.224605
Internal energy at 298.15 K (Hartree): -424.215724
Enthalpy at 298.15 K (Hartree): -424.21478
Free energy at 298.15 K (Hartree): -424.257472
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1985.9197754031
Atomization energy at 298.15 K (kcal/mol): -1999.0108681611
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8657681891
Atomization free energy at 298.15 K (kcal/mol): -1843.6622300851