Molecule SMILES: CCOC(CC)C1CO1
Rotational constants A, B, C (GHz): 1.71611, 1.22201, 0.76276
Dipole moment mu (Debye): 1.7894
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1571.516
Zero-point vibrational energy (Hartree): 0.202891
Internal energy at 0 K (Hartree): -425.403037
Internal energy at 298.15 K (Hartree): -425.392179
Enthalpy at 298.15 K (Hartree): -425.391234
Free energy at 298.15 K (Hartree): -425.439966
Heat capacity at 298.15 K (cal/mol K): 38.319
Atomization energy at 0 K (kcal/mol): -2097.5448413771
Atomization energy at 298.15 K (kcal/mol): -2111.1724543301
Atomization enthalpy at 298.15 K (kcal/mol): -2124.212718859
Atomization free energy at 298.15 K (kcal/mol): -1944.4652758451