Molecule SMILES: C#CC(=O)CNCCO
Rotational constants A, B, C (GHz): 3.1553, 0.93266, 0.81381
Dipole moment mu (Debye): 2.7583
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1432.0457
Zero-point vibrational energy (Hartree): 0.144787
Internal energy at 0 K (Hartree): -439.042438
Internal energy at 298.15 K (Hartree): -439.032274
Enthalpy at 298.15 K (Hartree): -439.031329
Free energy at 298.15 K (Hartree): -439.078856
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1723.34679197
Atomization energy at 298.15 K (kcal/mol): -1732.96650494
Atomization enthalpy at 298.15 K (kcal/mol): -1743.041789444
Atomization free energy at 298.15 K (kcal/mol): -1603.06586685