Molecule SMILES: OC12CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.76076, 2.45946, 1.85125
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 781.3269
Zero-point vibrational energy (Hartree): 0.129962
Internal energy at 0 K (Hartree): -383.681226
Internal energy at 298.15 K (Hartree): -383.674005
Enthalpy at 298.15 K (Hartree): -383.67306
Free energy at 298.15 K (Hartree): -383.712076
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1549.477853268
Atomization energy at 298.15 K (kcal/mol): -1559.1672197371
Atomization enthalpy at 298.15 K (kcal/mol): -1568.05713974
Atomization free energy at 298.15 K (kcal/mol): -1441.8236642461