Molecule SMILES: CCC1C=CC(O)C1C
Rotational constants A, B, C (GHz): 2.26405, 1.29993, 1.05264
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1293.3023
Zero-point vibrational energy (Hartree): 0.205928
Internal energy at 0 K (Hartree): -388.306374
Internal energy at 298.15 K (Hartree): -388.296655
Enthalpy at 298.15 K (Hartree): -388.295711
Free energy at 298.15 K (Hartree): -388.340615
Heat capacity at 298.15 K (cal/mol K): 37.293
Atomization energy at 0 K (kcal/mol): -2173.5637916731
Atomization energy at 298.15 K (kcal/mol): -2187.9067648861
Atomization enthalpy at 298.15 K (kcal/mol): -2200.947656924
Atomization free energy at 298.15 K (kcal/mol): -2019.0535056211