Molecule SMILES: CN(C)C1COC1CO
Rotational constants A, B, C (GHz): 2.68607, 1.03523, 0.91192
Dipole moment mu (Debye): 3.1056
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1401.4269
Zero-point vibrational energy (Hartree): 0.193137
Internal energy at 0 K (Hartree): -441.433355
Internal energy at 298.15 K (Hartree): -441.423129
Enthalpy at 298.15 K (Hartree): -441.422185
Free energy at 298.15 K (Hartree): -441.469551
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1967.9654878951
Atomization energy at 298.15 K (kcal/mol): -1981.1005062831
Atomization enthalpy at 298.15 K (kcal/mol): -1993.548402316
Atomization free energy at 298.15 K (kcal/mol): -1820.803332233