Molecule SMILES: N=C1NC2=C(OCC2)O1
Rotational constants A, B, C (GHz): 4.70564, 1.30868, 1.04275
Dipole moment mu (Debye): 3.6827
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1084.7136
Zero-point vibrational energy (Hartree): 0.115293
Internal energy at 0 K (Hartree): -453.947137
Internal energy at 298.15 K (Hartree): -453.940137
Enthalpy at 298.15 K (Hartree): -453.939193
Free energy at 298.15 K (Hartree): -453.978551
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1515.283005331
Atomization energy at 298.15 K (kcal/mol): -1524.221871036
Atomization enthalpy at 298.15 K (kcal/mol): -1532.518795034
Atomization free energy at 298.15 K (kcal/mol): -1411.610360914