Molecule SMILES: CC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 3.43749, 1.69803, 1.31972
Dipole moment mu (Debye): 5.4619
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 923.7769
Zero-point vibrational energy (Hartree): 0.10574
Internal energy at 0 K (Hartree): -378.730228
Internal energy at 298.15 K (Hartree): -378.722118
Enthalpy at 298.15 K (Hartree): -378.721174
Free energy at 298.15 K (Hartree): -378.763403
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1419.694559361
Atomization energy at 298.15 K (kcal/mol): -1427.048337332
Atomization enthalpy at 298.15 K (kcal/mol): -1434.752892834
Atomization free energy at 298.15 K (kcal/mol): -1326.51010037