Molecule SMILES: Cc1c(ccn1C=O)O
Rotational constants A, B, C (GHz): 3.26825, 1.27859, 0.92435
Dipole moment mu (Debye): 2.706
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1193.4457
Zero-point vibrational energy (Hartree): 0.123931
Internal energy at 0 K (Hartree): -437.942992
Internal energy at 298.15 K (Hartree): -437.934356
Enthalpy at 298.15 K (Hartree): -437.933411
Free energy at 298.15 K (Hartree): -437.976158
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1661.2861518701
Atomization energy at 298.15 K (kcal/mol): -1670.087593104
Atomization enthalpy at 298.15 K (kcal/mol): -1678.976885598
Atomization free energy at 298.15 K (kcal/mol): -1552.335529254