Molecule SMILES: N=C1CC2OCC2O1
Rotational constants A, B, C (GHz): 4.39116, 1.88394, 1.59817
Dipole moment mu (Debye): 2.9504
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 808.1072
Zero-point vibrational energy (Hartree): 0.120742
Internal energy at 0 K (Hartree): -399.799192
Internal energy at 298.15 K (Hartree): -399.792834
Enthalpy at 298.15 K (Hartree): -399.791889
Free energy at 298.15 K (Hartree): -399.830073
Heat capacity at 298.15 K (cal/mol K): 24.144
Atomization energy at 0 K (kcal/mol): -1474.898408618
Atomization energy at 298.15 K (kcal/mol): -1484.2401351011
Atomization enthalpy at 298.15 K (kcal/mol): -1492.537059099
Atomization free energy at 298.15 K (kcal/mol): -1373.641046342