Molecule SMILES: CC(C=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.61472, 1.40174, 1.03608
Dipole moment mu (Debye): 4.1473
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1143.9896
Zero-point vibrational energy (Hartree): 0.134574
Internal energy at 0 K (Hartree): -417.999163
Internal energy at 298.15 K (Hartree): -417.989955
Enthalpy at 298.15 K (Hartree): -417.989011
Free energy at 298.15 K (Hartree): -418.033502
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1684.2630214141
Atomization energy at 298.15 K (kcal/mol): -1693.594080244
Atomization enthalpy at 298.15 K (kcal/mol): -1703.076996252
Atomization free energy at 298.15 K (kcal/mol): -1569.310902722