Molecule SMILES: N=C1ON=CN1CC#N
Rotational constants A, B, C (GHz): 3.30766, 1.23967, 0.95776
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1136.4975
Zero-point vibrational energy (Hartree): 0.089905
Internal energy at 0 K (Hartree): -448.917639
Internal energy at 298.15 K (Hartree): -448.909908
Enthalpy at 298.15 K (Hartree): -448.908964
Free energy at 298.15 K (Hartree): -448.951508
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1336.240254924
Atomization energy at 298.15 K (kcal/mol): -1342.942678553
Atomization enthalpy at 298.15 K (kcal/mol): -1350.053610541
Atomization free energy at 298.15 K (kcal/mol): -1247.118916708