Molecule SMILES: CC1COCOC1
Rotational constants A, B, C (GHz): 4.65835, 2.37045, 1.71484
Dipole moment mu (Debye): 1.8636
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 752.9165
Zero-point vibrational energy (Hartree): 0.150133
Internal energy at 0 K (Hartree): -346.859945
Internal energy at 298.15 K (Hartree): -346.853304
Enthalpy at 298.15 K (Hartree): -346.85236
Free energy at 298.15 K (Hartree): -346.890219
Heat capacity at 298.15 K (cal/mol K): 25.234
Atomization energy at 0 K (kcal/mol): -1565.131065273
Atomization energy at 298.15 K (kcal/mol): -1576.072312197
Atomization enthalpy at 298.15 K (kcal/mol): -1585.556483223
Atomization free energy at 298.15 K (kcal/mol): -1452.8715877