Molecule SMILES: CC1CC(O)C=CC=C1
Rotational constants A, B, C (GHz): 2.18855, 1.47092, 0.93928
Dipole moment mu (Debye): 1.0552
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1284.0524
Zero-point vibrational energy (Hartree): 0.183389
Internal energy at 0 K (Hartree): -387.101881
Internal energy at 298.15 K (Hartree): -387.092955
Enthalpy at 298.15 K (Hartree): -387.092011
Free energy at 298.15 K (Hartree): -387.135493
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -2045.58521365
Atomization energy at 298.15 K (kcal/mol): -2058.6486960121
Atomization enthalpy at 298.15 K (kcal/mol): -2070.50359604
Atomization free energy at 298.15 K (kcal/mol): -1904.051186209