Molecule SMILES: CN(C)CC(C)(O)C#N
Rotational constants A, B, C (GHz): 2.73211, 0.99408, 0.91692
Dipole moment mu (Debye): 3.534
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1400.3788
Zero-point vibrational energy (Hartree): 0.17957
Internal energy at 0 K (Hartree): -420.402951
Internal energy at 298.15 K (Hartree): -420.392136
Enthalpy at 298.15 K (Hartree): -420.391191
Free energy at 298.15 K (Hartree): -420.438573
Heat capacity at 298.15 K (cal/mol K): 39.279
Atomization energy at 0 K (kcal/mol): -1936.958385678
Atomization energy at 298.15 K (kcal/mol): -1948.8352485211
Atomization enthalpy at 298.15 K (kcal/mol): -1960.68952104
Atomization free energy at 298.15 K (kcal/mol): -1796.0694374891