Molecule SMILES: CC1N(C)C(C#C)C1=O
Rotational constants A, B, C (GHz): 2.11076, 1.43408, 1.00316
Dipole moment mu (Debye): 2.6195
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1237.6405
Zero-point vibrational energy (Hartree): 0.143846
Internal energy at 0 K (Hartree): -401.905868
Internal energy at 298.15 K (Hartree): -401.896166
Enthalpy at 298.15 K (Hartree): -401.895222
Free energy at 298.15 K (Hartree): -401.940498
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1774.323740603
Atomization energy at 298.15 K (kcal/mol): -1784.2339902401
Atomization enthalpy at 298.15 K (kcal/mol): -1794.309902253
Atomization free energy at 298.15 K (kcal/mol): -1653.176853063