Molecule SMILES: CC(CO)C#N
Rotational constants A, B, C (GHz): 6.78215, 2.26625, 1.80707
Dipole moment mu (Debye): 3.7371
Isotropic polarizability alpha (Bohr^3): 50.15
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 658.6943
Zero-point vibrational energy (Hartree): 0.107232
Internal energy at 0 K (Hartree): -286.504534
Internal energy at 298.15 K (Hartree): -286.497432
Enthalpy at 298.15 K (Hartree): -286.496488
Free energy at 298.15 K (Hartree): -286.535239
Heat capacity at 298.15 K (cal/mol K): 24.138
Atomization energy at 0 K (kcal/mol): -1234.369816355
Atomization energy at 298.15 K (kcal/mol): -1241.466943145
Atomization enthalpy at 298.15 K (kcal/mol): -1248.57975766
Atomization free energy at 298.15 K (kcal/mol): -1151.512272977