Molecule SMILES: Cc1c[nH]c(cc1=O)O
Rotational constants A, B, C (GHz): 3.21178, 1.33323, 0.94758
Dipole moment mu (Debye): 5.3492
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1179.4343
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -437.957721
Internal energy at 298.15 K (Hartree): -437.949481
Enthalpy at 298.15 K (Hartree): -437.948536
Free energy at 298.15 K (Hartree): -437.990292
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1670.528731931
Atomization energy at 298.15 K (kcal/mol): -1679.578666729
Atomization enthalpy at 298.15 K (kcal/mol): -1688.467959223
Atomization free energy at 298.15 K (kcal/mol): -1561.20474146