Molecule SMILES: N=C1ON=C2CC=CN12
Rotational constants A, B, C (GHz): 3.46774, 1.72502, 1.16023
Dipole moment mu (Debye): 3.8865
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 974.4005
Zero-point vibrational energy (Hartree): 0.102997
Internal energy at 0 K (Hartree): -432.863808
Internal energy at 298.15 K (Hartree): -432.857178
Enthalpy at 298.15 K (Hartree): -432.856234
Free energy at 298.15 K (Hartree): -432.894902
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1451.064989289
Atomization energy at 298.15 K (kcal/mol): -1459.34748058
Atomization enthalpy at 298.15 K (kcal/mol): -1467.051408573
Atomization free energy at 298.15 K (kcal/mol): -1353.824939631