Molecule SMILES: C(CO)C#CC(=O)N
Rotational constants A, B, C (GHz): 7.50477, 0.67075, 0.62047
Dipole moment mu (Debye): 2.5183
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1693.9304
Zero-point vibrational energy (Hartree): 0.116679
Internal energy at 0 K (Hartree): -399.79763
Internal energy at 298.15 K (Hartree): -399.787774
Enthalpy at 298.15 K (Hartree): -399.786829
Free energy at 298.15 K (Hartree): -399.834912
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1473.9182395601
Atomization energy at 298.15 K (kcal/mol): -1481.064939561
Atomization enthalpy at 298.15 K (kcal/mol): -1489.361863559
Atomization free energy at 298.15 K (kcal/mol): -1376.677562393