Molecule SMILES: COC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.34128, 1.18789, 0.92797
Dipole moment mu (Debye): 3.3997
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1245.3268
Zero-point vibrational energy (Hartree): 0.134003
Internal energy at 0 K (Hartree): -458.961767
Internal energy at 298.15 K (Hartree): -458.952814
Enthalpy at 298.15 K (Hartree): -458.95187
Free energy at 298.15 K (Hartree): -458.996049
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1684.9959519261
Atomization energy at 298.15 K (kcal/mol): -1694.4870255511
Atomization enthalpy at 298.15 K (kcal/mol): -1703.969941559
Atomization free energy at 298.15 K (kcal/mol): -1570.1122317151