Molecule SMILES: OC1CC2(C1)CC(O)C2
Rotational constants A, B, C (GHz): 5.18564, 0.80254, 0.80106
Dipole moment mu (Debye): 2.3284
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1484.0357
Zero-point vibrational energy (Hartree): 0.181793
Internal energy at 0 K (Hartree): -424.198282
Internal energy at 298.15 K (Hartree): -424.189266
Enthalpy at 298.15 K (Hartree): -424.188322
Free energy at 298.15 K (Hartree): -424.231993
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1969.4018559961
Atomization energy at 298.15 K (kcal/mol): -1982.408235039
Atomization enthalpy at 298.15 K (kcal/mol): -1994.263135067
Atomization free energy at 298.15 K (kcal/mol): -1827.6739282741