Molecule SMILES: Cc1c(cc[nH]c1=O)O
Rotational constants A, B, C (GHz): 2.29972, 1.85488, 1.03323
Dipole moment mu (Debye): 5.1848
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1091.8891
Zero-point vibrational energy (Hartree): 0.125324
Internal energy at 0 K (Hartree): -437.969536
Internal energy at 298.15 K (Hartree): -437.961228
Enthalpy at 298.15 K (Hartree): -437.960283
Free energy at 298.15 K (Hartree): -438.003073
Heat capacity at 298.15 K (cal/mol K): 31.0
Atomization energy at 0 K (kcal/mol): -1677.9427507661
Atomization energy at 298.15 K (kcal/mol): -1686.950014952
Atomization enthalpy at 298.15 K (kcal/mol): -1695.839307446
Atomization free energy at 298.15 K (kcal/mol): -1569.224933989