Molecule SMILES: NC1=CNN=C1OC=N
Rotational constants A, B, C (GHz): 3.31348, 1.17514, 0.87494
Dipole moment mu (Debye): 3.7291
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1250.478
Zero-point vibrational energy (Hartree): 0.11411
Internal energy at 0 K (Hartree): -450.130423
Internal energy at 298.15 K (Hartree): -450.12186
Enthalpy at 298.15 K (Hartree): -450.120916
Free energy at 298.15 K (Hartree): -450.16431
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1469.421510066
Atomization energy at 298.15 K (kcal/mol): -1477.378951695
Atomization enthalpy at 298.15 K (kcal/mol): -1485.675875693
Atomization free energy at 298.15 K (kcal/mol): -1366.94050524