Molecule SMILES: OC1C(NC1C#N)C#N
Rotational constants A, B, C (GHz): 3.82625, 1.03935, 0.89702
Dipole moment mu (Debye): 2.564
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1222.3524
Zero-point vibrational energy (Hartree): 0.10079
Internal energy at 0 K (Hartree): -432.851113
Internal energy at 298.15 K (Hartree): -432.842519
Enthalpy at 298.15 K (Hartree): -432.841575
Free energy at 298.15 K (Hartree): -432.88506
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1443.098762534
Atomization energy at 298.15 K (kcal/mol): -1450.148826149
Atomization enthalpy at 298.15 K (kcal/mol): -1457.852754142
Atomization free energy at 298.15 K (kcal/mol): -1347.648996053