Molecule SMILES: C(CC#N)CO
Rotational constants A, B, C (GHz): 16.69433, 1.33442, 1.26475
Dipole moment mu (Debye): 4.9959
Isotropic polarizability alpha (Bohr^3): 50.66
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 867.7431
Zero-point vibrational energy (Hartree): 0.107556
Internal energy at 0 K (Hartree): -286.502445
Internal energy at 298.15 K (Hartree): -286.49537
Enthalpy at 298.15 K (Hartree): -286.494426
Free energy at 298.15 K (Hartree): -286.533599
Heat capacity at 298.15 K (cal/mol K): 23.456
Atomization energy at 0 K (kcal/mol): -1233.0589500541
Atomization energy at 298.15 K (kcal/mol): -1240.173019587
Atomization enthalpy at 298.15 K (kcal/mol): -1247.285834102
Atomization free energy at 298.15 K (kcal/mol): -1150.483158217