Molecule SMILES: CC1N=COCC1C#N
Rotational constants A, B, C (GHz): 2.08147, 1.8146, 1.27601
Dipole moment mu (Debye): 4.1304
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1037.9859
Zero-point vibrational energy (Hartree): 0.137493
Internal energy at 0 K (Hartree): -418.036422
Internal energy at 298.15 K (Hartree): -418.02826
Enthalpy at 298.15 K (Hartree): -418.027316
Free energy at 298.15 K (Hartree): -418.069277
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1707.6433792451
Atomization energy at 298.15 K (kcal/mol): -1717.630812489
Atomization enthalpy at 298.15 K (kcal/mol): -1727.113728497
Atomization free energy at 298.15 K (kcal/mol): -1591.760037197