Molecule SMILES: C1COc2c1nc(o2)O
Rotational constants A, B, C (GHz): 4.82751, 1.28304, 1.02696
Dipole moment mu (Debye): 2.1046
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1078.8313
Zero-point vibrational energy (Hartree): 0.102402
Internal energy at 0 K (Hartree): -473.832294
Internal energy at 298.15 K (Hartree): -473.824935
Enthalpy at 298.15 K (Hartree): -473.823991
Free energy at 298.15 K (Hartree): -473.86485
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1455.488927739
Atomization energy at 298.15 K (kcal/mol): -1463.313964969
Atomization enthalpy at 298.15 K (kcal/mol): -1471.017892962
Atomization free energy at 298.15 K (kcal/mol): -1359.270462733