Molecule SMILES: c1c([nH]nc1CO)CO
Rotational constants A, B, C (GHz): 5.14066, 0.8415, 0.74155
Dipole moment mu (Debye): 2.468
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1484.0273
Zero-point vibrational energy (Hartree): 0.136616
Internal energy at 0 K (Hartree): -455.150289
Internal energy at 298.15 K (Hartree): -455.141129
Enthalpy at 298.15 K (Hartree): -455.140185
Free energy at 298.15 K (Hartree): -455.185331
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1642.4200937851
Atomization energy at 298.15 K (kcal/mol): -1651.780645538
Atomization enthalpy at 298.15 K (kcal/mol): -1661.263561546
Atomization free energy at 298.15 K (kcal/mol): -1527.6530902481