Molecule SMILES: OC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 5.22631, 1.79, 1.42242
Dipole moment mu (Debye): 3.6486
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 816.2163
Zero-point vibrational energy (Hartree): 0.097642
Internal energy at 0 K (Hartree): -394.729775
Internal energy at 298.15 K (Hartree): -394.723546
Enthalpy at 298.15 K (Hartree): -394.722602
Free energy at 298.15 K (Hartree): -394.760307
Heat capacity at 298.15 K (cal/mol K): 23.085
Atomization energy at 0 K (kcal/mol): -1270.80612644
Atomization energy at 298.15 K (kcal/mol): -1278.451068587
Atomization enthalpy at 298.15 K (kcal/mol): -1285.562628084
Atomization free energy at 298.15 K (kcal/mol): -1182.3405351291