Molecule SMILES: CC(NCC(C)=O)C#N
Rotational constants A, B, C (GHz): 4.07175, 0.77158, 0.74209
Dipole moment mu (Debye): 5.8775
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1571.841
Zero-point vibrational energy (Hartree): 0.156502
Internal energy at 0 K (Hartree): -419.230587
Internal energy at 298.15 K (Hartree): -419.220027
Enthalpy at 298.15 K (Hartree): -419.219082
Free energy at 298.15 K (Hartree): -419.267539
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1829.1410443161
Atomization energy at 298.15 K (kcal/mol): -1839.4008164661
Atomization enthalpy at 298.15 K (kcal/mol): -1850.069096975
Atomization free energy at 298.15 K (kcal/mol): -1702.457644869