Molecule SMILES: C(CC#CC(=O)N)CO
Rotational constants A, B, C (GHz): 5.66418, 0.46119, 0.42991
Dipole moment mu (Debye): 5.2415
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2420.5034
Zero-point vibrational energy (Hartree): 0.145092
Internal energy at 0 K (Hartree): -439.084783
Internal energy at 298.15 K (Hartree): -439.073638
Enthalpy at 298.15 K (Hartree): -439.072693
Free energy at 298.15 K (Hartree): -439.124734
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -1749.9186605751
Atomization energy at 298.15 K (kcal/mol): -1758.922787216
Atomization enthalpy at 298.15 K (kcal/mol): -1768.99807172
Atomization free energy at 298.15 K (kcal/mol): -1631.854724752