Molecule SMILES: CN=C1CC(CO1)C#N
Rotational constants A, B, C (GHz): 3.29488, 1.04276, 0.98963
Dipole moment mu (Debye): 4.0226
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1267.316
Zero-point vibrational energy (Hartree): 0.136445
Internal energy at 0 K (Hartree): -418.037863
Internal energy at 298.15 K (Hartree): -418.029061
Enthalpy at 298.15 K (Hartree): -418.028117
Free energy at 298.15 K (Hartree): -418.072628
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1708.5476197141
Atomization energy at 298.15 K (kcal/mol): -1718.1334471981
Atomization enthalpy at 298.15 K (kcal/mol): -1727.616363206
Atomization free energy at 298.15 K (kcal/mol): -1593.862819856