Molecule SMILES: CC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 4.76785, 1.41532, 1.21929
Dipole moment mu (Debye): 5.1068
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 983.1585
Zero-point vibrational energy (Hartree): 0.120435
Internal energy at 0 K (Hartree): -358.869698
Internal energy at 298.15 K (Hartree): -358.862288
Enthalpy at 298.15 K (Hartree): -358.861344
Free energy at 298.15 K (Hartree): -358.901486
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1494.9423010961
Atomization energy at 298.15 K (kcal/mol): -1503.623888111
Atomization enthalpy at 298.15 K (kcal/mol): -1511.921439618
Atomization free energy at 298.15 K (kcal/mol): -1394.149922989