Molecule SMILES: Cc1c[nH]c(=O)cc1O
Rotational constants A, B, C (GHz): 3.14318, 1.35334, 0.95156
Dipole moment mu (Debye): 3.493
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1173.8138
Zero-point vibrational energy (Hartree): 0.125814
Internal energy at 0 K (Hartree): -437.970298
Internal energy at 298.15 K (Hartree): -437.962343
Enthalpy at 298.15 K (Hartree): -437.961399
Free energy at 298.15 K (Hartree): -438.002591
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1678.4209126241
Atomization energy at 298.15 K (kcal/mol): -1687.649687487
Atomization enthalpy at 298.15 K (kcal/mol): -1696.53960749
Atomization free energy at 298.15 K (kcal/mol): -1568.922474651