Molecule SMILES: CC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 5.09943, 1.41293, 1.1894
Dipole moment mu (Debye): 5.1896
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 979.9807
Zero-point vibrational energy (Hartree): 0.107874
Internal energy at 0 K (Hartree): -378.748845
Internal energy at 298.15 K (Hartree): -378.741523
Enthalpy at 298.15 K (Hartree): -378.740579
Free energy at 298.15 K (Hartree): -378.781017
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1431.376894414
Atomization energy at 298.15 K (kcal/mol): -1439.225149477
Atomization enthalpy at 298.15 K (kcal/mol): -1446.9297049791
Atomization free energy at 298.15 K (kcal/mol): -1337.563043896