Molecule SMILES: CC1(CN=CO1)C1CN1
Rotational constants A, B, C (GHz): 2.68419, 1.49289, 1.29271
Dipole moment mu (Debye): 0.7093
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1061.4925
Zero-point vibrational energy (Hartree): 0.16045
Internal energy at 0 K (Hartree): -419.197511
Internal energy at 298.15 K (Hartree): -419.189176
Enthalpy at 298.15 K (Hartree): -419.188232
Free energy at 298.15 K (Hartree): -419.23077
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1808.3855566321
Atomization energy at 298.15 K (kcal/mol): -1820.041536307
Atomization enthalpy at 298.15 K (kcal/mol): -1830.710444325
Atomization free energy at 298.15 K (kcal/mol): -1679.384766448