Molecule SMILES: CC1(CC#N)CN=CO1
Rotational constants A, B, C (GHz): 3.33777, 1.16758, 1.09141
Dipole moment mu (Debye): 2.9509
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1147.5021
Zero-point vibrational energy (Hartree): 0.136062
Internal energy at 0 K (Hartree): -418.043932
Internal energy at 298.15 K (Hartree): -418.035408
Enthalpy at 298.15 K (Hartree): -418.034464
Free energy at 298.15 K (Hartree): -418.077732
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1712.355971835
Atomization energy at 298.15 K (kcal/mol): -1722.1162468211
Atomization enthalpy at 298.15 K (kcal/mol): -1731.5991628291
Atomization free energy at 298.15 K (kcal/mol): -1597.0656257921