Molecule SMILES: OCC12C3COC1CN23
Rotational constants A, B, C (GHz): 3.258, 1.37359, 1.34104
Dipole moment mu (Debye): 1.256
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1029.5095
Zero-point vibrational energy (Hartree): 0.149275
Internal energy at 0 K (Hartree): -439.0289
Internal energy at 298.15 K (Hartree): -439.021369
Enthalpy at 298.15 K (Hartree): -439.020424
Free energy at 298.15 K (Hartree): -439.061153
Heat capacity at 298.15 K (cal/mol K): 29.293
Atomization energy at 0 K (kcal/mol): -1714.8515751281
Atomization energy at 298.15 K (kcal/mol): -1726.1235192951
Atomization enthalpy at 298.15 K (kcal/mol): -1736.198803799
Atomization free energy at 298.15 K (kcal/mol): -1591.9570750231