Molecule SMILES: CC(=N)OC1=NNN=C1
Rotational constants A, B, C (GHz): 5.03991, 1.031, 0.86209
Dipole moment mu (Debye): 1.3867
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1275.4434
Zero-point vibrational energy (Hartree): 0.113744
Internal energy at 0 K (Hartree): -450.132603
Internal energy at 298.15 K (Hartree): -450.124446
Enthalpy at 298.15 K (Hartree): -450.123502
Free energy at 298.15 K (Hartree): -450.167458
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1470.789479686
Atomization energy at 298.15 K (kcal/mol): -1479.001689969
Atomization enthalpy at 298.15 K (kcal/mol): -1487.298613967
Atomization free energy at 298.15 K (kcal/mol): -1368.915903572