Molecule SMILES: CCC1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.74034, 1.27913, 0.99077
Dipole moment mu (Debye): 3.0523
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1234.9023
Zero-point vibrational energy (Hartree): 0.15911
Internal energy at 0 K (Hartree): -423.062253
Internal energy at 298.15 K (Hartree): -423.05339
Enthalpy at 298.15 K (Hartree): -423.052446
Free energy at 298.15 K (Hartree): -423.096091
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1884.3850541491
Atomization energy at 298.15 K (kcal/mol): -1895.7103365811
Atomization enthalpy at 298.15 K (kcal/mol): -1906.379244599
Atomization free energy at 298.15 K (kcal/mol): -1756.1077818421