Molecule SMILES: Cc1c(ncc(=O)o1)O
Rotational constants A, B, C (GHz): 2.99545, 1.49104, 1.0017
Dipole moment mu (Debye): 3.1961
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1395
Electronic spatial extent r2 (Bohr^2): 1097.2601
Zero-point vibrational energy (Hartree): 0.099942
Internal energy at 0 K (Hartree): -473.877379
Internal energy at 298.15 K (Hartree): -473.869391
Enthalpy at 298.15 K (Hartree): -473.868447
Free energy at 298.15 K (Hartree): -473.910122
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1483.7801710041
Atomization energy at 298.15 K (kcal/mol): -1491.210505073
Atomization enthalpy at 298.15 K (kcal/mol): -1498.914433066
Atomization free energy at 298.15 K (kcal/mol): -1387.6790501811