Molecule SMILES: CCC(=O)C#N
Rotational constants A, B, C (GHz): 8.70299, 2.23063, 1.81499
Dipole moment mu (Debye): 3.5163
Isotropic polarizability alpha (Bohr^3): 48.11
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 643.1284
Zero-point vibrational energy (Hartree): 0.08307
Internal energy at 0 K (Hartree): -285.317454
Internal energy at 298.15 K (Hartree): -285.31081
Enthalpy at 298.15 K (Hartree): -285.309865
Free energy at 298.15 K (Hartree): -285.34803
Heat capacity at 298.15 K (cal/mol K): 21.82
Atomization energy at 0 K (kcal/mol): -1117.318052549
Atomization energy at 298.15 K (kcal/mol): -1122.925472973
Atomization enthalpy at 298.15 K (kcal/mol): -1128.851667969
Atomization free energy at 298.15 K (kcal/mol): -1047.750522282