Molecule SMILES: Cc1nc(c(o1)N)CO
Rotational constants A, B, C (GHz): 3.29088, 1.18087, 0.90182
Dipole moment mu (Debye): 2.3396
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1273.71
Zero-point vibrational energy (Hartree): 0.136197
Internal energy at 0 K (Hartree): -455.181439
Internal energy at 298.15 K (Hartree): -455.172387
Enthalpy at 298.15 K (Hartree): -455.171443
Free energy at 298.15 K (Hartree): -455.215278
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1661.9669991351
Atomization energy at 298.15 K (kcal/mol): -1671.39532186
Atomization enthalpy at 298.15 K (kcal/mol): -1680.878237868
Atomization free energy at 298.15 K (kcal/mol): -1546.445102271