Molecule SMILES: C#CC1=CCCOC1=O
Rotational constants A, B, C (GHz): 2.94794, 1.44544, 1.00557
Dipole moment mu (Debye): 4.7507
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1126.9132
Zero-point vibrational energy (Hartree): 0.112497
Internal energy at 0 K (Hartree): -420.638561
Internal energy at 298.15 K (Hartree): -420.630674
Enthalpy at 298.15 K (Hartree): -420.62973
Free energy at 298.15 K (Hartree): -420.671091
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1619.199750749
Atomization energy at 298.15 K (kcal/mol): -1627.583270989
Atomization enthalpy at 298.15 K (kcal/mol): -1635.880194987
Atomization free energy at 298.15 K (kcal/mol): -1516.843620214