Molecule SMILES: OC1=NOC(OC=N)=C1
Rotational constants A, B, C (GHz): 7.49242, 0.85178, 0.76707
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1366.19
Zero-point vibrational energy (Hartree): 0.088873
Internal energy at 0 K (Hartree): -489.868089
Internal energy at 298.15 K (Hartree): -489.860291
Enthalpy at 298.15 K (Hartree): -489.859347
Free energy at 298.15 K (Hartree): -489.901542
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1329.3464410501
Atomization energy at 298.15 K (kcal/mol): -1336.006821576
Atomization enthalpy at 298.15 K (kcal/mol): -1343.117753564
Atomization free energy at 298.15 K (kcal/mol): -1240.068225584