Molecule SMILES: CC(C(O)C#N)N(C)C
Rotational constants A, B, C (GHz): 2.24047, 1.24865, 1.00889
Dipole moment mu (Debye): 4.7623
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1288.2844
Zero-point vibrational energy (Hartree): 0.181082
Internal energy at 0 K (Hartree): -420.399498
Internal energy at 298.15 K (Hartree): -420.389153
Enthalpy at 298.15 K (Hartree): -420.388209
Free energy at 298.15 K (Hartree): -420.435015
Heat capacity at 298.15 K (cal/mol K): 37.868
Atomization energy at 0 K (kcal/mol): -1934.791597101
Atomization energy at 298.15 K (kcal/mol): -1946.963389174
Atomization enthalpy at 298.15 K (kcal/mol): -1958.818289202
Atomization free energy at 298.15 K (kcal/mol): -1793.836760467