Molecule SMILES: CC1(CN1)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.27214, 1.34249, 1.07929
Dipole moment mu (Debye): 5.113
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1170.0492
Zero-point vibrational energy (Hartree): 0.133967
Internal energy at 0 K (Hartree): -418.000501
Internal energy at 298.15 K (Hartree): -417.991134
Enthalpy at 298.15 K (Hartree): -417.99019
Free energy at 298.15 K (Hartree): -418.035241
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1685.102628456
Atomization energy at 298.15 K (kcal/mol): -1694.333913355
Atomization enthalpy at 298.15 K (kcal/mol): -1703.816829363
Atomization free energy at 298.15 K (kcal/mol): -1570.402140873