Molecule SMILES: CC1=CC(O)CC11CO1
Rotational constants A, B, C (GHz): 2.57936, 1.41554, 1.05896
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1172.8427
Zero-point vibrational energy (Hartree): 0.158298
Internal energy at 0 K (Hartree): -423.021493
Internal energy at 298.15 K (Hartree): -423.012655
Enthalpy at 298.15 K (Hartree): -423.011711
Free energy at 298.15 K (Hartree): -423.055231
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1858.8077873091
Atomization energy at 298.15 K (kcal/mol): -1870.148757466
Atomization enthalpy at 298.15 K (kcal/mol): -1880.817665484
Atomization free energy at 298.15 K (kcal/mol): -1730.467764102