Molecule SMILES: CN1N=CC=C1OC=N
Rotational constants A, B, C (GHz): 3.47961, 1.16119, 0.88903
Dipole moment mu (Debye): 1.868
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1256.3619
Zero-point vibrational energy (Hartree): 0.12499
Internal energy at 0 K (Hartree): -434.077427
Internal energy at 298.15 K (Hartree): -434.068817
Enthalpy at 298.15 K (Hartree): -434.067872
Free energy at 298.15 K (Hartree): -434.112342
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1584.770214446
Atomization energy at 298.15 K (kcal/mol): -1593.5873434051
Atomization enthalpy at 298.15 K (kcal/mol): -1602.476635899
Atomization free energy at 298.15 K (kcal/mol): -1476.556914905