Molecule SMILES: CNC(C#N)C(C)CO
Rotational constants A, B, C (GHz): 2.34244, 1.05539, 0.76559
Dipole moment mu (Debye): 2.1258
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1506.3854
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -420.405849
Internal energy at 298.15 K (Hartree): -420.394769
Enthalpy at 298.15 K (Hartree): -420.393825
Free energy at 298.15 K (Hartree): -420.442443
Heat capacity at 298.15 K (cal/mol K): 38.825
Atomization energy at 0 K (kcal/mol): -1938.77690676
Atomization energy at 298.15 K (kcal/mol): -1950.487479718
Atomization enthalpy at 298.15 K (kcal/mol): -1962.342379746
Atomization free energy at 298.15 K (kcal/mol): -1798.497897319