Molecule SMILES: COc1cnoc1OC
Rotational constants A, B, C (GHz): 2.87468, 1.29846, 0.90474
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1255.9379
Zero-point vibrational energy (Hartree): 0.122874
Internal energy at 0 K (Hartree): -474.982718
Internal energy at 298.15 K (Hartree): -474.973759
Enthalpy at 298.15 K (Hartree): -474.972815
Free energy at 298.15 K (Hartree): -475.017709
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1549.5387216411
Atomization energy at 298.15 K (kcal/mol): -1558.136849959
Atomization enthalpy at 298.15 K (kcal/mol): -1567.026769962
Atomization free energy at 298.15 K (kcal/mol): -1441.477279278