Molecule SMILES: N=C1ON=CC(=C1)C#N
Rotational constants A, B, C (GHz): 3.73267, 1.22042, 0.91972
Dipole moment mu (Debye): 1.0501
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.1167
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1142.1237
Zero-point vibrational energy (Hartree): 0.078183
Internal energy at 0 K (Hartree): -431.655896
Internal energy at 298.15 K (Hartree): -431.648728
Enthalpy at 298.15 K (Hartree): -431.647784
Free energy at 298.15 K (Hartree): -431.687949
Heat capacity at 298.15 K (cal/mol K): 26.144
Atomization energy at 0 K (kcal/mol): -1320.940957995
Atomization energy at 298.15 K (kcal/mol): -1327.1087439561
Atomization enthalpy at 298.15 K (kcal/mol): -1333.626679939
Atomization free energy at 298.15 K (kcal/mol): -1237.67365124