Molecule SMILES: c1c(c([nH]c1O)N)CO
Rotational constants A, B, C (GHz): 3.27239, 1.12335, 0.87051
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1282.9545
Zero-point vibrational energy (Hartree): 0.136665
Internal energy at 0 K (Hartree): -455.164819
Internal energy at 298.15 K (Hartree): -455.155615
Enthalpy at 298.15 K (Hartree): -455.154671
Free energy at 298.15 K (Hartree): -455.198485
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1651.5377995551
Atomization energy at 298.15 K (kcal/mol): -1660.870740912
Atomization enthalpy at 298.15 K (kcal/mol): -1670.35365692
Atomization free energy at 298.15 K (kcal/mol): -1535.907343634