Molecule SMILES: C#CC(C#C)OC=O
Rotational constants A, B, C (GHz): 2.74731, 1.47611, 1.00205
Dipole moment mu (Debye): 3.7687
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1084.6612
Zero-point vibrational energy (Hartree): 0.079445
Internal energy at 0 K (Hartree): -381.271797
Internal energy at 298.15 K (Hartree): -381.26339
Enthalpy at 298.15 K (Hartree): -381.262446
Free energy at 298.15 K (Hartree): -381.306077
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1293.242710735
Atomization energy at 298.15 K (kcal/mol): -1298.633640554
Atomization enthalpy at 298.15 K (kcal/mol): -1305.152204046
Atomization free energy at 298.15 K (kcal/mol): -1214.482801127