Molecule SMILES: COc1ccoc1C=O
Rotational constants A, B, C (GHz): 2.73036, 1.33812, 0.90319
Dipole moment mu (Debye): 6.0456
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1220.6453
Zero-point vibrational energy (Hartree): 0.112141
Internal energy at 0 K (Hartree): -457.788892
Internal energy at 298.15 K (Hartree): -457.780728
Enthalpy at 298.15 K (Hartree): -457.779783
Free energy at 298.15 K (Hartree): -457.822195
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1576.8579534651
Atomization energy at 298.15 K (kcal/mol): -1585.067026203
Atomization enthalpy at 298.15 K (kcal/mol): -1593.363322692
Atomization free energy at 298.15 K (kcal/mol): -1474.730863715