Molecule SMILES: C1CC1C1OC2COC12
Rotational constants A, B, C (GHz): 3.79078, 1.16457, 1.04946
Dipole moment mu (Debye): 0.9841
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1199.7841
Zero-point vibrational energy (Hartree): 0.159858
Internal energy at 0 K (Hartree): -422.964039
Internal energy at 298.15 K (Hartree): -422.956285
Enthalpy at 298.15 K (Hartree): -422.95534
Free energy at 298.15 K (Hartree): -422.996888
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1822.7548852231
Atomization energy at 298.15 K (kcal/mol): -1834.776075136
Atomization enthalpy at 298.15 K (kcal/mol): -1845.444355645
Atomization free energy at 298.15 K (kcal/mol): -1693.857006515