Molecule SMILES: N=C1OCCC2COC12
Rotational constants A, B, C (GHz): 2.43335, 1.86055, 1.17056
Dipole moment mu (Debye): 4.4687
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1046.1947
Zero-point vibrational energy (Hartree): 0.150158
Internal energy at 0 K (Hartree): -439.07469
Internal energy at 298.15 K (Hartree): -439.067201
Enthalpy at 298.15 K (Hartree): -439.066257
Free energy at 298.15 K (Hartree): -439.107139
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1743.585212238
Atomization energy at 298.15 K (kcal/mol): -1754.883511783
Atomization enthalpy at 298.15 K (kcal/mol): -1764.959423796
Atomization free energy at 298.15 K (kcal/mol): -1620.8137038971