Molecule SMILES: c1c(cnc(=O)[nH]1)CO
Rotational constants A, B, C (GHz): 4.90173, 1.01275, 0.84375
Dipole moment mu (Debye): 6.6452
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1277.0723
Zero-point vibrational energy (Hartree): 0.114228
Internal energy at 0 K (Hartree): -454.000231
Internal energy at 298.15 K (Hartree): -453.992212
Enthalpy at 298.15 K (Hartree): -453.991268
Free energy at 298.15 K (Hartree): -454.03386
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1548.599968177
Atomization energy at 298.15 K (kcal/mol): -1556.899402211
Atomization enthalpy at 298.15 K (kcal/mol): -1565.196326209
Atomization free energy at 298.15 K (kcal/mol): -1446.3172561951