Molecule SMILES: CC1NC1CC(=O)C#C
Rotational constants A, B, C (GHz): 3.64914, 0.82377, 0.71349
Dipole moment mu (Debye): 2.4585
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1574.4868
Zero-point vibrational energy (Hartree): 0.144794
Internal energy at 0 K (Hartree): -401.902533
Internal energy at 298.15 K (Hartree): -401.892718
Enthalpy at 298.15 K (Hartree): -401.891774
Free energy at 298.15 K (Hartree): -401.938593
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1772.230998088
Atomization energy at 298.15 K (kcal/mol): -1782.0703392081
Atomization enthalpy at 298.15 K (kcal/mol): -1792.146251221
Atomization free energy at 298.15 K (kcal/mol): -1651.9814484181