Molecule SMILES: OCC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.67409, 1.21953, 1.09272
Dipole moment mu (Debye): 1.1766
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1172.3841
Zero-point vibrational energy (Hartree): 0.185024
Internal energy at 0 K (Hartree): -387.064849
Internal energy at 298.15 K (Hartree): -387.057058
Enthalpy at 298.15 K (Hartree): -387.056114
Free energy at 298.15 K (Hartree): -387.097059
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -2022.347300362
Atomization energy at 298.15 K (kcal/mol): -2036.123005439
Atomization enthalpy at 298.15 K (kcal/mol): -2047.977905467
Atomization free energy at 298.15 K (kcal/mol): -1879.933505303