Molecule SMILES: O=C1CC(N=CN1)C#N
Rotational constants A, B, C (GHz): 3.5103, 1.20138, 0.91945
Dipole moment mu (Debye): 4.4355
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1165.7697
Zero-point vibrational energy (Hartree): 0.10302
Internal energy at 0 K (Hartree): -432.925019
Internal energy at 298.15 K (Hartree): -432.917519
Enthalpy at 298.15 K (Hartree): -432.916575
Free energy at 298.15 K (Hartree): -432.95749
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1489.4754426881
Atomization energy at 298.15 K (kcal/mol): -1497.2120011491
Atomization enthalpy at 298.15 K (kcal/mol): -1504.9159291421
Atomization free energy at 298.15 K (kcal/mol): -1393.0994729231