Molecule SMILES: CC(C=O)C#N
Rotational constants A, B, C (GHz): 6.06166, 2.54178, 1.91991
Dipole moment mu (Debye): 2.7273
Isotropic polarizability alpha (Bohr^3): 47.71
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 611.9888
Zero-point vibrational energy (Hartree): 0.083083
Internal energy at 0 K (Hartree): -285.313284
Internal energy at 298.15 K (Hartree): -285.306637
Enthalpy at 298.15 K (Hartree): -285.305693
Free energy at 298.15 K (Hartree): -285.344071
Heat capacity at 298.15 K (cal/mol K): 21.73
Atomization energy at 0 K (kcal/mol): -1114.701340019
Atomization energy at 298.15 K (kcal/mol): -1120.3068779161
Atomization enthalpy at 298.15 K (kcal/mol): -1126.233700421
Atomization free energy at 298.15 K (kcal/mol): -1045.266214151