Molecule SMILES: CC(CN(C)C=O)C#N
Rotational constants A, B, C (GHz): 3.37838, 0.80676, 0.74725
Dipole moment mu (Debye): 2.1165
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1540.5924
Zero-point vibrational energy (Hartree): 0.157928
Internal energy at 0 K (Hartree): -419.247323
Internal energy at 298.15 K (Hartree): -419.237031
Enthalpy at 298.15 K (Hartree): -419.236087
Free energy at 298.15 K (Hartree): -419.283539
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -1839.64303494
Atomization energy at 298.15 K (kcal/mol): -1850.0709795021
Atomization enthalpy at 298.15 K (kcal/mol): -1860.73988752
Atomization free energy at 298.15 K (kcal/mol): -1712.4977888691