Molecule SMILES: c1c(nc(o1)CN)CO
Rotational constants A, B, C (GHz): 4.56619, 0.88728, 0.7527
Dipole moment mu (Debye): 1.9079
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1467.0186
Zero-point vibrational energy (Hartree): 0.136538
Internal energy at 0 K (Hartree): -455.163254
Internal energy at 298.15 K (Hartree): -455.154017
Enthalpy at 298.15 K (Hartree): -455.153073
Free energy at 298.15 K (Hartree): -455.19859
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1650.55574797
Atomization energy at 298.15 K (kcal/mol): -1659.86798153
Atomization enthalpy at 298.15 K (kcal/mol): -1669.350897538
Atomization free energy at 298.15 K (kcal/mol): -1535.973232079