Molecule SMILES: CC1=C(OC=N)ON=N1
Rotational constants A, B, C (GHz): 3.41337, 1.15585, 0.86813
Dipole moment mu (Debye): 1.6057
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1249.8635
Zero-point vibrational energy (Hartree): 0.098561
Internal energy at 0 K (Hartree): -469.978859
Internal energy at 298.15 K (Hartree): -469.970107
Enthalpy at 298.15 K (Hartree): -469.969162
Free energy at 298.15 K (Hartree): -470.013636
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1386.584674485
Atomization energy at 298.15 K (kcal/mol): -1393.534964169
Atomization enthalpy at 298.15 K (kcal/mol): -1401.238264653
Atomization free energy at 298.15 K (kcal/mol): -1291.3997168021