Molecule SMILES: C#CC(C#C)NCC=O
Rotational constants A, B, C (GHz): 2.72799, 0.84117, 0.67066
Dipole moment mu (Debye): 2.511
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1593.7018
Zero-point vibrational energy (Hartree): 0.119712
Internal energy at 0 K (Hartree): -400.657066
Internal energy at 298.15 K (Hartree): -400.647041
Enthalpy at 298.15 K (Hartree): -400.646097
Free energy at 298.15 K (Hartree): -400.693102
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -1618.540866299
Atomization energy at 298.15 K (kcal/mol): -1626.4713250411
Atomization enthalpy at 298.15 K (kcal/mol): -1635.361245044
Atomization free energy at 298.15 K (kcal/mol): -1511.647218185