Molecule SMILES: C(c1nnc(o1)CO)O
Rotational constants A, B, C (GHz): 4.0407, 0.92745, 0.82783
Dipole moment mu (Debye): 0.4705
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1363.1273
Zero-point vibrational energy (Hartree): 0.112455
Internal energy at 0 K (Hartree): -491.078668
Internal energy at 298.15 K (Hartree): -491.069963
Enthalpy at 298.15 K (Hartree): -491.069019
Free energy at 298.15 K (Hartree): -491.113738
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1461.144038847
Atomization energy at 298.15 K (kcal/mol): -1469.012374198
Atomization enthalpy at 298.15 K (kcal/mol): -1477.309298196
Atomization free energy at 298.15 K (kcal/mol): -1359.509543662