Molecule SMILES: CC#CC#CCOC=O
Rotational constants A, B, C (GHz): 4.75868, 0.49327, 0.45509
Dipole moment mu (Debye): 4.5784
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 2303.8845
Zero-point vibrational energy (Hartree): 0.109317
Internal energy at 0 K (Hartree): -420.599863
Internal energy at 298.15 K (Hartree): -420.589677
Enthalpy at 298.15 K (Hartree): -420.588732
Free energy at 298.15 K (Hartree): -420.639208
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1594.9164074671
Atomization energy at 298.15 K (kcal/mol): -1601.8572845161
Atomization enthalpy at 298.15 K (kcal/mol): -1610.153581005
Atomization free energy at 298.15 K (kcal/mol): -1496.8367507671