Molecule SMILES: COCC(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.00906, 1.29323, 1.0238
Dipole moment mu (Debye): 3.4635
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1307.3015
Zero-point vibrational energy (Hartree): 0.180017
Internal energy at 0 K (Hartree): -420.383764
Internal energy at 298.15 K (Hartree): -420.372765
Enthalpy at 298.15 K (Hartree): -420.37182
Free energy at 298.15 K (Hartree): -420.420525
Heat capacity at 298.15 K (cal/mol K): 37.956
Atomization energy at 0 K (kcal/mol): -1924.918370495
Atomization energy at 298.15 K (kcal/mol): -1936.679771682
Atomization enthalpy at 298.15 K (kcal/mol): -1948.534044201
Atomization free energy at 298.15 K (kcal/mol): -1784.7441550571