Molecule SMILES: CC12CC1OC1COC21
Rotational constants A, B, C (GHz): 2.83071, 1.68297, 1.39296
Dipole moment mu (Debye): 1.2084
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1000.1464
Zero-point vibrational energy (Hartree): 0.159983
Internal energy at 0 K (Hartree): -422.994386
Internal energy at 298.15 K (Hartree): -422.986769
Enthalpy at 298.15 K (Hartree): -422.985825
Free energy at 298.15 K (Hartree): -423.026325
Heat capacity at 298.15 K (cal/mol K): 30.128
Atomization energy at 0 K (kcal/mol): -1841.7979008461
Atomization energy at 298.15 K (kcal/mol): -1853.905059492
Atomization enthalpy at 298.15 K (kcal/mol): -1864.57396751
Atomization free energy at 298.15 K (kcal/mol): -1712.328988948