Molecule SMILES: CC(C)C(=O)NCC#N
Rotational constants A, B, C (GHz): 3.57833, 0.77385, 0.72582
Dipole moment mu (Debye): 3.9435
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1615.7731
Zero-point vibrational energy (Hartree): 0.157733
Internal energy at 0 K (Hartree): -419.26026
Internal energy at 298.15 K (Hartree): -419.249813
Enthalpy at 298.15 K (Hartree): -419.248869
Free energy at 298.15 K (Hartree): -419.297785
Heat capacity at 298.15 K (cal/mol K): 36.175
Atomization energy at 0 K (kcal/mol): -1847.7611188731
Atomization energy at 298.15 K (kcal/mol): -1858.0917995401
Atomization enthalpy at 298.15 K (kcal/mol): -1868.7607075581
Atomization free energy at 298.15 K (kcal/mol): -1721.437282083