Molecule SMILES: OC12CC(C1)OC21CC1
Rotational constants A, B, C (GHz): 2.54201, 1.89142, 1.45717
Dipole moment mu (Debye): 2.3442
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 965.5805
Zero-point vibrational energy (Hartree): 0.159467
Internal energy at 0 K (Hartree): -422.986672
Internal energy at 298.15 K (Hartree): -422.979088
Enthalpy at 298.15 K (Hartree): -422.978144
Free energy at 298.15 K (Hartree): -423.018133
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -1836.9572964201
Atomization energy at 298.15 K (kcal/mol): -1849.0851628631
Atomization enthalpy at 298.15 K (kcal/mol): -1859.754070881
Atomization free energy at 298.15 K (kcal/mol): -1707.18843522