Molecule SMILES: C#CC#CCOC=O
Rotational constants A, B, C (GHz): 5.8906, 0.77918, 0.70468
Dipole moment mu (Debye): 3.7675
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1470.3476
Zero-point vibrational energy (Hartree): 0.080875
Internal energy at 0 K (Hartree): -381.296868
Internal energy at 298.15 K (Hartree): -381.288556
Enthalpy at 298.15 K (Hartree): -381.287612
Free energy at 298.15 K (Hartree): -381.331033
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1308.9749888741
Atomization energy at 298.15 K (kcal/mol): -1314.425532048
Atomization enthalpy at 298.15 K (kcal/mol): -1320.94409554
Atomization free energy at 298.15 K (kcal/mol): -1230.142915731