Molecule SMILES: CN=C1NN=CN=C1O
Rotational constants A, B, C (GHz): 2.62774, 1.64263, 1.01725
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1105.8942
Zero-point vibrational energy (Hartree): 0.114493
Internal energy at 0 K (Hartree): -450.136416
Internal energy at 298.15 K (Hartree): -450.128614
Enthalpy at 298.15 K (Hartree): -450.127669
Free energy at 298.15 K (Hartree): -450.16882
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1473.182171503
Atomization energy at 298.15 K (kcal/mol): -1481.617147481
Atomization enthalpy at 298.15 K (kcal/mol): -1489.91344397
Atomization free energy at 298.15 K (kcal/mol): -1369.77057083