Molecule SMILES: CC1COC(C)CO1
Rotational constants A, B, C (GHz): 3.50524, 1.64453, 1.41836
Dipole moment mu (Debye): 0.1834
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 982.5417
Zero-point vibrational energy (Hartree): 0.177483
Internal energy at 0 K (Hartree): -386.147848
Internal energy at 298.15 K (Hartree): -386.1397
Enthalpy at 298.15 K (Hartree): -386.138755
Free energy at 298.15 K (Hartree): -386.179937
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1841.6021180381
Atomization energy at 298.15 K (kcal/mol): -1854.26399464
Atomization enthalpy at 298.15 K (kcal/mol): -1865.525898663
Atomization free energy at 298.15 K (kcal/mol): -1707.983489123