Molecule SMILES: Cc1c(cn[nH]1)OC=O
Rotational constants A, B, C (GHz): 3.2211, 1.13262, 0.86798
Dipole moment mu (Debye): 4.0702
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1261.3891
Zero-point vibrational energy (Hartree): 0.112721
Internal energy at 0 K (Hartree): -453.984712
Internal energy at 298.15 K (Hartree): -453.976215
Enthalpy at 298.15 K (Hartree): -453.975271
Free energy at 298.15 K (Hartree): -454.019144
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1538.8616560061
Atomization energy at 298.15 K (kcal/mol): -1546.8611407381
Atomization enthalpy at 298.15 K (kcal/mol): -1555.1580647361
Atomization free energy at 298.15 K (kcal/mol): -1437.0828337511