Molecule SMILES: CC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 3.81224, 1.61545, 1.34759
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 957.1726
Zero-point vibrational energy (Hartree): 0.152998
Internal energy at 0 K (Hartree): -384.896584
Internal energy at 298.15 K (Hartree): -384.888609
Enthalpy at 298.15 K (Hartree): -384.887665
Free energy at 298.15 K (Hartree): -384.929185
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1684.2743165761
Atomization energy at 298.15 K (kcal/mol): -1695.267646747
Atomization enthalpy at 298.15 K (kcal/mol): -1705.3441862691
Atomization free energy at 298.15 K (kcal/mol): -1564.347934041