Molecule SMILES: OC(C=O)C#CC#C
Rotational constants A, B, C (GHz): 5.95245, 0.86517, 0.79443
Dipole moment mu (Debye): 2.1371
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1337.955
Zero-point vibrational energy (Hartree): 0.080352
Internal energy at 0 K (Hartree): -381.282296
Internal energy at 298.15 K (Hartree): -381.274027
Enthalpy at 298.15 K (Hartree): -381.273083
Free energy at 298.15 K (Hartree): -381.31557
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1299.830927726
Atomization energy at 298.15 K (kcal/mol): -1305.308453787
Atomization enthalpy at 298.15 K (kcal/mol): -1311.827017279
Atomization free energy at 298.15 K (kcal/mol): -1220.439744064