Molecule SMILES: CC(CCC=O)C#N
Rotational constants A, B, C (GHz): 4.88791, 0.84077, 0.75387
Dipole moment mu (Debye): 2.7893
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1436.0213
Zero-point vibrational energy (Hartree): 0.140095
Internal energy at 0 K (Hartree): -363.892449
Internal energy at 298.15 K (Hartree): -363.883228
Enthalpy at 298.15 K (Hartree): -363.882284
Free energy at 298.15 K (Hartree): -363.927496
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1669.7512482801
Atomization energy at 298.15 K (kcal/mol): -1679.074149493
Atomization enthalpy at 298.15 K (kcal/mol): -1688.55769301
Atomization free energy at 298.15 K (kcal/mol): -1557.9931503981