Molecule SMILES: C1CC=CC(=CC1)CO
Rotational constants A, B, C (GHz): 2.99787, 1.13034, 0.91622
Dipole moment mu (Debye): 1.2851
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1337.0212
Zero-point vibrational energy (Hartree): 0.183791
Internal energy at 0 K (Hartree): -387.097706
Internal energy at 298.15 K (Hartree): -387.088759
Enthalpy at 298.15 K (Hartree): -387.087815
Free energy at 298.15 K (Hartree): -387.131321
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -2042.9653635751
Atomization energy at 298.15 K (kcal/mol): -2056.015668248
Atomization enthalpy at 298.15 K (kcal/mol): -2067.870568276
Atomization free energy at 298.15 K (kcal/mol): -1901.433218661