Molecule SMILES: COc1cc(oc1)C=O
Rotational constants A, B, C (GHz): 6.73897, 0.85743, 0.76436
Dipole moment mu (Debye): 4.5187
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1412.1854
Zero-point vibrational energy (Hartree): 0.111959
Internal energy at 0 K (Hartree): -457.787075
Internal energy at 298.15 K (Hartree): -457.778952
Enthalpy at 298.15 K (Hartree): -457.778008
Free energy at 298.15 K (Hartree): -457.820181
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1575.7177696121
Atomization energy at 298.15 K (kcal/mol): -1583.952570219
Atomization enthalpy at 298.15 K (kcal/mol): -1592.2494942171
Atomization free energy at 298.15 K (kcal/mol): -1473.467060589