Molecule SMILES: CC(O)(CC#N)C#N
Rotational constants A, B, C (GHz): 4.12214, 1.29158, 1.2275
Dipole moment mu (Debye): 0.8795
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.321
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 990.051
Zero-point vibrational energy (Hartree): 0.105074
Internal energy at 0 K (Hartree): -378.745558
Internal energy at 298.15 K (Hartree): -378.736936
Enthalpy at 298.15 K (Hartree): -378.735992
Free energy at 298.15 K (Hartree): -378.778609
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1429.3142723311
Atomization energy at 298.15 K (kcal/mol): -1436.346765694
Atomization enthalpy at 298.15 K (kcal/mol): -1444.051321196
Atomization free energy at 298.15 K (kcal/mol): -1336.052002224