Molecule SMILES: C#CC(=O)NCCO
Rotational constants A, B, C (GHz): 4.07159, 1.07194, 0.88262
Dipole moment mu (Debye): 3.9498
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1249.2938
Zero-point vibrational energy (Hartree): 0.117021
Internal energy at 0 K (Hartree): -399.784802
Internal energy at 298.15 K (Hartree): -399.775809
Enthalpy at 298.15 K (Hartree): -399.774865
Free energy at 298.15 K (Hartree): -399.819495
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1465.868554108
Atomization energy at 298.15 K (kcal/mol): -1473.556794376
Atomization enthalpy at 298.15 K (kcal/mol): -1481.854345883
Atomization free energy at 298.15 K (kcal/mol): -1367.00325614