Molecule SMILES: COc1ccoc1CO
Rotational constants A, B, C (GHz): 1.93573, 1.74904, 0.95443
Dipole moment mu (Debye): 3.154
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1204.3762
Zero-point vibrational energy (Hartree): 0.135328
Internal energy at 0 K (Hartree): -458.965749
Internal energy at 298.15 K (Hartree): -458.95674
Enthalpy at 298.15 K (Hartree): -458.955795
Free energy at 298.15 K (Hartree): -459.000857
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1687.4946927641
Atomization energy at 298.15 K (kcal/mol): -1696.950625885
Atomization enthalpy at 298.15 K (kcal/mol): -1706.432914384
Atomization free energy at 298.15 K (kcal/mol): -1573.1292949871