Molecule SMILES: CN=C1C(=O)C=CN1C
Rotational constants A, B, C (GHz): 2.23388, 1.78883, 1.00573
Dipole moment mu (Debye): 3.8736
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1154.5393
Zero-point vibrational energy (Hartree): 0.13536
Internal energy at 0 K (Hartree): -418.041742
Internal energy at 298.15 K (Hartree): -418.032514
Enthalpy at 298.15 K (Hartree): -418.03157
Free energy at 298.15 K (Hartree): -418.077081
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1710.981727125
Atomization energy at 298.15 K (kcal/mol): -1720.300235775
Atomization enthalpy at 298.15 K (kcal/mol): -1729.783151783
Atomization free energy at 298.15 K (kcal/mol): -1596.657117433