Molecule SMILES: Cc1c(=O)[nH]nc(n1)O
Rotational constants A, B, C (GHz): 3.10939, 1.47145, 1.0049
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1094.3135
Zero-point vibrational energy (Hartree): 0.101859
Internal energy at 0 K (Hartree): -470.050872
Internal energy at 298.15 K (Hartree): -470.043157
Enthalpy at 298.15 K (Hartree): -470.042213
Free energy at 298.15 K (Hartree): -470.083194
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1431.773480102
Atomization energy at 298.15 K (kcal/mol): -1439.374496619
Atomization enthalpy at 298.15 K (kcal/mol): -1447.078424612
Atomization free energy at 298.15 K (kcal/mol): -1335.047987824