Molecule SMILES: CC1C=CC(O)C1C
Rotational constants A, B, C (GHz): 2.43282, 2.21899, 1.53559
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 931.9674
Zero-point vibrational energy (Hartree): 0.177333
Internal energy at 0 K (Hartree): -349.018935
Internal energy at 298.15 K (Hartree): -349.010514
Enthalpy at 298.15 K (Hartree): -349.00957
Free energy at 298.15 K (Hartree): -349.051233
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1897.3839030841
Atomization energy at 298.15 K (kcal/mol): -1909.8750972381
Atomization enthalpy at 298.15 K (kcal/mol): -1921.13762877
Atomization free energy at 298.15 K (kcal/mol): -1764.1524472221