Molecule SMILES: COc1ccc(o1)CO
Rotational constants A, B, C (GHz): 3.03656, 1.10947, 0.85873
Dipole moment mu (Debye): 2.0608
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1329.9078
Zero-point vibrational energy (Hartree): 0.134981
Internal energy at 0 K (Hartree): -458.973984
Internal energy at 298.15 K (Hartree): -458.964809
Enthalpy at 298.15 K (Hartree): -458.963865
Free energy at 298.15 K (Hartree): -459.009556
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1692.6622293791
Atomization energy at 298.15 K (kcal/mol): -1702.013996006
Atomization enthalpy at 298.15 K (kcal/mol): -1711.496912014
Atomization free energy at 298.15 K (kcal/mol): -1578.5879957781