Molecule SMILES: C#CCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.86344, 1.11879, 1.02531
Dipole moment mu (Debye): 1.5144
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1188.9225
Zero-point vibrational energy (Hartree): 0.135488
Internal energy at 0 K (Hartree): -384.603912
Internal energy at 298.15 K (Hartree): -384.596134
Enthalpy at 298.15 K (Hartree): -384.59519
Free energy at 298.15 K (Hartree): -384.636821
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1733.790424257
Atomization energy at 298.15 K (kcal/mol): -1744.0200759751
Atomization enthalpy at 298.15 K (kcal/mol): -1753.502991983
Atomization free energy at 298.15 K (kcal/mol): -1618.5571815331