Molecule SMILES: Cc1c(cco1)N(=O)=O
Rotational constants A, B, C (GHz): 2.7957, 1.60509, 1.02608
Dipole moment mu (Debye): 3.9218
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1069.5648
Zero-point vibrational energy (Hartree): 0.100369
Internal energy at 0 K (Hartree): -473.779586
Internal energy at 298.15 K (Hartree): -473.7718
Enthalpy at 298.15 K (Hartree): -473.770856
Free energy at 298.15 K (Hartree): -473.812728
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1422.4141833671
Atomization energy at 298.15 K (kcal/mol): -1429.971274254
Atomization enthalpy at 298.15 K (kcal/mol): -1437.6752022471
Atomization free energy at 298.15 K (kcal/mol): -1326.5634386351