Molecule SMILES: Cc1cc([nH]c1C)O
Rotational constants A, B, C (GHz): 3.49216, 1.69272, 1.15646
Dipole moment mu (Debye): 0.7328
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1025.3624
Zero-point vibrational energy (Hartree): 0.141382
Internal energy at 0 K (Hartree): -363.908786
Internal energy at 298.15 K (Hartree): -363.899956
Enthalpy at 298.15 K (Hartree): -363.899012
Free energy at 298.15 K (Hartree): -363.942002
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1680.0028628131
Atomization energy at 298.15 K (kcal/mol): -1689.5711200451
Atomization enthalpy at 298.15 K (kcal/mol): -1699.054663562
Atomization free energy at 298.15 K (kcal/mol): -1567.0957959521