Molecule SMILES: CCc1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.40712, 1.31772, 0.89964
Dipole moment mu (Debye): 3.7758
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1274.7091
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -455.205937
Internal energy at 298.15 K (Hartree): -455.196555
Enthalpy at 298.15 K (Hartree): -455.195611
Free energy at 298.15 K (Hartree): -455.240278
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1677.3397146171
Atomization energy at 298.15 K (kcal/mol): -1686.560959372
Atomization enthalpy at 298.15 K (kcal/mol): -1696.04387538
Atomization free energy at 298.15 K (kcal/mol): -1562.1328272711