Molecule SMILES: CC1C2CC2OC11CC1
Rotational constants A, B, C (GHz): 2.45467, 1.77776, 1.29967
Dipole moment mu (Debye): 1.3473
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1060.8141
Zero-point vibrational energy (Hartree): 0.183007
Internal energy at 0 K (Hartree): -387.066535
Internal energy at 298.15 K (Hartree): -387.058476
Enthalpy at 298.15 K (Hartree): -387.057531
Free energy at 298.15 K (Hartree): -387.098658
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -2023.405280536
Atomization energy at 298.15 K (kcal/mol): -2037.0128132011
Atomization enthalpy at 298.15 K (kcal/mol): -2048.86708572
Atomization free energy at 298.15 K (kcal/mol): -1880.9368921941