Molecule SMILES: C#CC1=C(CCN1)C=O
Rotational constants A, B, C (GHz): 2.04392, 1.58742, 0.90677
Dipole moment mu (Debye): 4.9924
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1224.0413
Zero-point vibrational energy (Hartree): 0.124189
Internal energy at 0 K (Hartree): -400.745166
Internal energy at 298.15 K (Hartree): -400.7367
Enthalpy at 298.15 K (Hartree): -400.735756
Free energy at 298.15 K (Hartree): -400.778408
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1673.824409199
Atomization energy at 298.15 K (kcal/mol): -1682.733154472
Atomization enthalpy at 298.15 K (kcal/mol): -1691.623074475
Atomization free energy at 298.15 K (kcal/mol): -1565.1775009391