Molecule SMILES: C1COc2c1onc2O
Rotational constants A, B, C (GHz): 3.28189, 1.5843, 1.08434
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1029.4171
Zero-point vibrational energy (Hartree): 0.102566
Internal energy at 0 K (Hartree): -473.794407
Internal energy at 298.15 K (Hartree): -473.787393
Enthalpy at 298.15 K (Hartree): -473.786449
Free energy at 298.15 K (Hartree): -473.826192
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1431.714494256
Atomization energy at 298.15 K (kcal/mol): -1439.756022091
Atomization enthalpy at 298.15 K (kcal/mol): -1447.459950084
Atomization free energy at 298.15 K (kcal/mol): -1335.012219811