Molecule SMILES: CC1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.70728, 2.43477, 1.69535
Dipole moment mu (Debye): 1.2681
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 861.2897
Zero-point vibrational energy (Hartree): 0.178735
Internal energy at 0 K (Hartree): -349.002872
Internal energy at 298.15 K (Hartree): -348.995508
Enthalpy at 298.15 K (Hartree): -348.994564
Free energy at 298.15 K (Hartree): -349.033744
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1887.3042260171
Atomization energy at 298.15 K (kcal/mol): -1900.458697184
Atomization enthalpy at 298.15 K (kcal/mol): -1911.721228716
Atomization free energy at 298.15 K (kcal/mol): -1753.1779423211