Molecule SMILES: COc1ccc(o1)C=O
Rotational constants A, B, C (GHz): 3.05733, 1.23226, 0.88319
Dipole moment mu (Debye): 3.4003
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1242.4568
Zero-point vibrational energy (Hartree): 0.111954
Internal energy at 0 K (Hartree): -457.798299
Internal energy at 298.15 K (Hartree): -457.790083
Enthalpy at 298.15 K (Hartree): -457.789139
Free energy at 298.15 K (Hartree): -457.831775
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1582.7609306281
Atomization energy at 298.15 K (kcal/mol): -1590.9373728981
Atomization enthalpy at 298.15 K (kcal/mol): -1599.234296896
Atomization free energy at 298.15 K (kcal/mol): -1480.7423999351