Molecule SMILES: CN(C)C(CO)CC#N
Rotational constants A, B, C (GHz): 1.93101, 1.23887, 0.94584
Dipole moment mu (Debye): 5.7197
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1346.8468
Zero-point vibrational energy (Hartree): 0.180352
Internal energy at 0 K (Hartree): -420.3975
Internal energy at 298.15 K (Hartree): -420.386593
Enthalpy at 298.15 K (Hartree): -420.385649
Free energy at 298.15 K (Hartree): -420.434196
Heat capacity at 298.15 K (cal/mol K): 38.342
Atomization energy at 0 K (kcal/mol): -1933.537834119
Atomization energy at 298.15 K (kcal/mol): -1945.356966134
Atomization enthalpy at 298.15 K (kcal/mol): -1957.211866162
Atomization free energy at 298.15 K (kcal/mol): -1793.322830596