Molecule SMILES: Cc1c(c(n[nH]1)O)CO
Rotational constants A, B, C (GHz): 2.09096, 1.63775, 0.96811
Dipole moment mu (Debye): 2.1635
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1185.6566
Zero-point vibrational energy (Hartree): 0.136467
Internal energy at 0 K (Hartree): -455.169326
Internal energy at 298.15 K (Hartree): -455.160152
Enthalpy at 298.15 K (Hartree): -455.159208
Free energy at 298.15 K (Hartree): -455.203414
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1654.3659826181
Atomization energy at 298.15 K (kcal/mol): -1663.717749245
Atomization enthalpy at 298.15 K (kcal/mol): -1673.200665253
Atomization free energy at 298.15 K (kcal/mol): -1539.000335495