Molecule SMILES: OC1CC2CC(O)(C2)C1
Rotational constants A, B, C (GHz): 2.69828, 1.44103, 1.13772
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1132.6838
Zero-point vibrational energy (Hartree): 0.183996
Internal energy at 0 K (Hartree): -424.224439
Internal energy at 298.15 K (Hartree): -424.216177
Enthalpy at 298.15 K (Hartree): -424.215233
Free energy at 298.15 K (Hartree): -424.256665
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1985.8156089091
Atomization energy at 298.15 K (kcal/mol): -1999.2951297381
Atomization enthalpy at 298.15 K (kcal/mol): -2011.150029766
Atomization free energy at 298.15 K (kcal/mol): -1843.1558303221