Molecule SMILES: CC1CC2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.09618, 1.9626, 1.39442
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1031.4912
Zero-point vibrational energy (Hartree): 0.184992
Internal energy at 0 K (Hartree): -424.237838
Internal energy at 298.15 K (Hartree): -424.229771
Enthalpy at 298.15 K (Hartree): -424.228827
Free energy at 298.15 K (Hartree): -424.270178
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1994.2236020001
Atomization energy at 298.15 K (kcal/mol): -2007.8254870841
Atomization enthalpy at 298.15 K (kcal/mol): -2019.6803871121
Atomization free energy at 298.15 K (kcal/mol): -1851.6353594391