Molecule SMILES: CC1OCC(C)=CC1C
Rotational constants A, B, C (GHz): 2.76354, 1.25897, 0.98277
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1322.0029
Zero-point vibrational energy (Hartree): 0.20525
Internal energy at 0 K (Hartree): -388.314636
Internal energy at 298.15 K (Hartree): -388.304977
Enthalpy at 298.15 K (Hartree): -388.304033
Free energy at 298.15 K (Hartree): -388.348474
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -2178.7482710311
Atomization energy at 298.15 K (kcal/mol): -2193.128894784
Atomization enthalpy at 298.15 K (kcal/mol): -2206.169786822
Atomization free energy at 298.15 K (kcal/mol): -2023.985098852