Molecule SMILES: OCCN1N=COC1=N
Rotational constants A, B, C (GHz): 2.78064, 1.34045, 1.07764
Dipole moment mu (Debye): 0.7061
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1128.4253
Zero-point vibrational energy (Hartree): 0.124611
Internal energy at 0 K (Hartree): -471.19926
Internal energy at 298.15 K (Hartree): -471.190679
Enthalpy at 298.15 K (Hartree): -471.189735
Free energy at 298.15 K (Hartree): -471.233835
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1524.54566568
Atomization energy at 298.15 K (kcal/mol): -1533.380364891
Atomization enthalpy at 298.15 K (kcal/mol): -1542.270284894
Atomization free energy at 298.15 K (kcal/mol): -1415.862989407