Molecule SMILES: Cc1c[nH]c(c1C)O
Rotational constants A, B, C (GHz): 3.2245, 1.94719, 1.23257
Dipole moment mu (Debye): 0.6786
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 970.7644
Zero-point vibrational energy (Hartree): 0.14111
Internal energy at 0 K (Hartree): -363.90716
Internal energy at 298.15 K (Hartree): -363.898166
Enthalpy at 298.15 K (Hartree): -363.897222
Free energy at 298.15 K (Hartree): -363.940783
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1678.982533179
Atomization energy at 298.15 K (kcal/mol): -1688.447878935
Atomization enthalpy at 298.15 K (kcal/mol): -1697.931422452
Atomization free energy at 298.15 K (kcal/mol): -1566.330862481