Molecule SMILES: c1c([nH]c(c1N)O)CO
Rotational constants A, B, C (GHz): 3.42781, 1.03657, 0.8327
Dipole moment mu (Debye): 1.9493
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1347.535
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -455.165524
Internal energy at 298.15 K (Hartree): -455.156487
Enthalpy at 298.15 K (Hartree): -455.155542
Free energy at 298.15 K (Hartree): -455.199376
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1651.9801934
Atomization energy at 298.15 K (kcal/mol): -1661.41792876
Atomization enthalpy at 298.15 K (kcal/mol): -1670.900217259
Atomization free energy at 298.15 K (kcal/mol): -1536.466454153