Molecule SMILES: c1c(c([nH]c1N)O)CO
Rotational constants A, B, C (GHz): 3.5305, 1.11723, 0.87502
Dipole moment mu (Debye): 1.8796
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1283.2738
Zero-point vibrational energy (Hartree): 0.13712
Internal energy at 0 K (Hartree): -455.16823
Internal energy at 298.15 K (Hartree): -455.159192
Enthalpy at 298.15 K (Hartree): -455.158248
Free energy at 298.15 K (Hartree): -455.202241
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1653.6782327541
Atomization energy at 298.15 K (kcal/mol): -1663.115340605
Atomization enthalpy at 298.15 K (kcal/mol): -1672.598256613
Atomization free energy at 298.15 K (kcal/mol): -1538.264267438