Molecule SMILES: CC(C)C1COC1CO
Rotational constants A, B, C (GHz): 2.65927, 1.00456, 0.89044
Dipole moment mu (Debye): 2.7505
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1444.2332
Zero-point vibrational energy (Hartree): 0.204909
Internal energy at 0 K (Hartree): -425.402478
Internal energy at 298.15 K (Hartree): -425.392165
Enthalpy at 298.15 K (Hartree): -425.39122
Free energy at 298.15 K (Hartree): -425.439451
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -2097.194063846
Atomization energy at 298.15 K (kcal/mol): -2111.163669204
Atomization enthalpy at 298.15 K (kcal/mol): -2124.203933733
Atomization free energy at 298.15 K (kcal/mol): -1944.1421087101