Molecule SMILES: C1COc2c1nc([nH]2)O
Rotational constants A, B, C (GHz): 4.80461, 1.25, 1.00543
Dipole moment mu (Debye): 1.0241
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1109.3251
Zero-point vibrational energy (Hartree): 0.115182
Internal energy at 0 K (Hartree): -453.967603
Internal energy at 298.15 K (Hartree): -453.960167
Enthalpy at 298.15 K (Hartree): -453.959223
Free energy at 298.15 K (Hartree): -453.999632
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1528.125604525
Atomization energy at 298.15 K (kcal/mol): -1536.7908763061
Atomization enthalpy at 298.15 K (kcal/mol): -1545.087800304
Atomization free energy at 298.15 K (kcal/mol): -1424.8388781431