Molecule SMILES: C(C#CC#CC=O)O
Rotational constants A, B, C (GHz): 20.06296, 0.53268, 0.52059
Dipole moment mu (Debye): 4.6644
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1951.1433
Zero-point vibrational energy (Hartree): 0.080988
Internal energy at 0 K (Hartree): -381.282296
Internal energy at 298.15 K (Hartree): -381.273432
Enthalpy at 298.15 K (Hartree): -381.272488
Free energy at 298.15 K (Hartree): -381.31723
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1299.830927726
Atomization energy at 298.15 K (kcal/mol): -1304.9350859321
Atomization enthalpy at 298.15 K (kcal/mol): -1311.453649424
Atomization free energy at 298.15 K (kcal/mol): -1221.4814090041