Molecule SMILES: C1COc2c1n[nH]c2O
Rotational constants A, B, C (GHz): 3.23496, 1.5837, 1.08086
Dipole moment mu (Debye): 1.6255
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1043.7427
Zero-point vibrational energy (Hartree): 0.114938
Internal energy at 0 K (Hartree): -453.943298
Internal energy at 298.15 K (Hartree): -453.935726
Enthalpy at 298.15 K (Hartree): -453.934782
Free energy at 298.15 K (Hartree): -453.975349
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1512.8739982801
Atomization energy at 298.15 K (kcal/mol): -1521.453928837
Atomization enthalpy at 298.15 K (kcal/mol): -1529.750852835
Atomization free energy at 298.15 K (kcal/mol): -1409.601077096