Molecule SMILES: N=C1OCC2OC2CO1
Rotational constants A, B, C (GHz): 3.50391, 1.41936, 1.09023
Dipole moment mu (Debye): 2.8137
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1058.6595
Zero-point vibrational energy (Hartree): 0.125392
Internal energy at 0 K (Hartree): -474.992262
Internal energy at 298.15 K (Hartree): -474.984826
Enthalpy at 298.15 K (Hartree): -474.983882
Free energy at 298.15 K (Hartree): -475.024687
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1555.527667537
Atomization energy at 298.15 K (kcal/mol): -1565.081492062
Atomization enthalpy at 298.15 K (kcal/mol): -1573.971412065
Atomization free energy at 298.15 K (kcal/mol): -1445.85603708