Molecule SMILES: OCC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 4.95425, 1.04823, 0.86986
Dipole moment mu (Debye): 5.3495
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1242.9729
Zero-point vibrational energy (Hartree): 0.099835
Internal energy at 0 K (Hartree): -469.957579
Internal energy at 298.15 K (Hartree): -469.949401
Enthalpy at 298.15 K (Hartree): -469.948456
Free energy at 298.15 K (Hartree): -469.991847
Heat capacity at 298.15 K (cal/mol K): 28.862
Atomization energy at 0 K (kcal/mol): -1373.2312829651
Atomization energy at 298.15 K (kcal/mol): -1380.541762815
Atomization enthalpy at 298.15 K (kcal/mol): -1388.2450632991
Atomization free energy at 298.15 K (kcal/mol): -1277.726923201