Molecule SMILES: COC1C=CC(C)C1=O
Rotational constants A, B, C (GHz): 3.02387, 1.20917, 0.94912
Dipole moment mu (Debye): 3.1905
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1287.1039
Zero-point vibrational energy (Hartree): 0.157433
Internal energy at 0 K (Hartree): -423.039955
Internal energy at 298.15 K (Hartree): -423.030586
Enthalpy at 298.15 K (Hartree): -423.029641
Free energy at 298.15 K (Hartree): -423.074978
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1870.3928584671
Atomization energy at 298.15 K (kcal/mol): -1881.4006213451
Atomization enthalpy at 298.15 K (kcal/mol): -1892.068901854
Atomization free energy at 298.15 K (kcal/mol): -1742.8591843251