Molecule SMILES: CC1CC11CC2OC12C
Rotational constants A, B, C (GHz): 2.73703, 1.35456, 1.16205
Dipole moment mu (Debye): 1.7413
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1181.6644
Zero-point vibrational energy (Hartree): 0.180769
Internal energy at 0 K (Hartree): -387.048035
Internal energy at 298.15 K (Hartree): -387.038999
Enthalpy at 298.15 K (Hartree): -387.038055
Free energy at 298.15 K (Hartree): -387.081328
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -2011.7963640361
Atomization energy at 298.15 K (kcal/mol): -2024.7908204081
Atomization enthalpy at 298.15 K (kcal/mol): -2036.645720436
Atomization free energy at 298.15 K (kcal/mol): -1870.0621612241