Molecule SMILES: CC(C)(CC#N)O
Rotational constants A, B, C (GHz): 4.55717, 1.73356, 1.69244
Dipole moment mu (Debye): 4.8099
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 815.6747
Zero-point vibrational energy (Hartree): 0.134293
Internal energy at 0 K (Hartree): -325.801523
Internal energy at 298.15 K (Hartree): -325.793214
Enthalpy at 298.15 K (Hartree): -325.79227
Free energy at 298.15 K (Hartree): -325.83355
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1516.542415894
Atomization energy at 298.15 K (kcal/mol): -1525.548425062
Atomization enthalpy at 298.15 K (kcal/mol): -1534.439600083
Atomization free energy at 298.15 K (kcal/mol): -1412.016359237