Molecule SMILES: OCC1COCC(=N)O1
Rotational constants A, B, C (GHz): 2.59071, 1.30548, 0.9077
Dipole moment mu (Debye): 1.9833
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1251.2142
Zero-point vibrational energy (Hartree): 0.14837
Internal energy at 0 K (Hartree): -476.219492
Internal energy at 298.15 K (Hartree): -476.210962
Enthalpy at 298.15 K (Hartree): -476.210018
Free energy at 298.15 K (Hartree): -476.253162
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1697.7739176931
Atomization energy at 298.15 K (kcal/mol): -1708.41835286
Atomization enthalpy at 298.15 K (kcal/mol): -1718.494264873
Atomization free energy at 298.15 K (kcal/mol): -1575.512574169