Molecule SMILES: COc1coc(c1N)O
Rotational constants A, B, C (GHz): 3.24325, 1.2423, 0.90659
Dipole moment mu (Debye): 1.002
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1230.5681
Zero-point vibrational energy (Hartree): 0.123175
Internal energy at 0 K (Hartree): -475.021621
Internal energy at 298.15 K (Hartree): -475.012358
Enthalpy at 298.15 K (Hartree): -475.011414
Free energy at 298.15 K (Hartree): -475.055518
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -1573.9507042681
Atomization energy at 298.15 K (kcal/mol): -1582.35806985
Atomization enthalpy at 298.15 K (kcal/mol): -1591.247989853
Atomization free energy at 298.15 K (kcal/mol): -1465.202767059