Molecule SMILES: CN=C1C(=O)C=CN1
Rotational constants A, B, C (GHz): 3.60017, 1.90455, 1.256
Dipole moment mu (Debye): 5.9023
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 918.8508
Zero-point vibrational energy (Hartree): 0.107255
Internal energy at 0 K (Hartree): -378.748958
Internal energy at 298.15 K (Hartree): -378.741391
Enthalpy at 298.15 K (Hartree): -378.740447
Free energy at 298.15 K (Hartree): -378.781234
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1431.447802931
Atomization energy at 298.15 K (kcal/mol): -1439.142318289
Atomization enthalpy at 298.15 K (kcal/mol): -1446.846873791
Atomization free energy at 298.15 K (kcal/mol): -1337.699213349