Molecule SMILES: C1CC1OC1CC2CC12
Rotational constants A, B, C (GHz): 4.29504, 0.9599, 0.9065
Dipole moment mu (Debye): 1.0592
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1376.6607
Zero-point vibrational energy (Hartree): 0.182604
Internal energy at 0 K (Hartree): -387.033115
Internal energy at 298.15 K (Hartree): -387.024723
Enthalpy at 298.15 K (Hartree): -387.023779
Free energy at 298.15 K (Hartree): -387.066979
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -2002.4339297561
Atomization energy at 298.15 K (kcal/mol): -2015.832501924
Atomization enthalpy at 298.15 K (kcal/mol): -2027.687401952
Atomization free energy at 298.15 K (kcal/mol): -1861.058034583