Molecule SMILES: C#CC(C#C)(C(=O)N)O
Rotational constants A, B, C (GHz): 1.81575, 1.62063, 1.28438
Dipole moment mu (Debye): 4.2607
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1066.317
Zero-point vibrational energy (Hartree): 0.095959
Internal energy at 0 K (Hartree): -436.624881
Internal energy at 298.15 K (Hartree): -436.614903
Enthalpy at 298.15 K (Hartree): -436.613958
Free energy at 298.15 K (Hartree): -436.65991
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -1462.011256285
Atomization energy at 298.15 K (kcal/mol): -1468.1934749531
Atomization enthalpy at 298.15 K (kcal/mol): -1475.896775437
Atomization free energy at 298.15 K (kcal/mol): -1367.600644708