Molecule SMILES: O=CC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 2.99014, 1.23427, 1.02077
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1123.9434
Zero-point vibrational energy (Hartree): 0.087412
Internal energy at 0 K (Hartree): -452.743917
Internal energy at 298.15 K (Hartree): -452.735481
Enthalpy at 298.15 K (Hartree): -452.734537
Free energy at 298.15 K (Hartree): -452.777892
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1388.1032462651
Atomization energy at 298.15 K (kcal/mol): -1394.363903558
Atomization enthalpy at 298.15 K (kcal/mol): -1401.474835546
Atomization free energy at 298.15 K (kcal/mol): -1299.408614169