Molecule SMILES: CC1OC23COC2CC13
Rotational constants A, B, C (GHz): 3.4682, 1.47927, 1.24005
Dipole moment mu (Debye): 1.949
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1050.1551
Zero-point vibrational energy (Hartree): 0.15941
Internal energy at 0 K (Hartree): -422.966137
Internal energy at 298.15 K (Hartree): -422.958491
Enthalpy at 298.15 K (Hartree): -422.957547
Free energy at 298.15 K (Hartree): -422.998171
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1824.0713991051
Atomization energy at 298.15 K (kcal/mol): -1836.16035999
Atomization enthalpy at 298.15 K (kcal/mol): -1846.829268008
Atomization free energy at 298.15 K (kcal/mol): -1694.662100562