Molecule SMILES: COC1C(C)C=CC1=O
Rotational constants A, B, C (GHz): 2.19862, 1.67696, 1.05062
Dipole moment mu (Debye): 2.911
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1168.022
Zero-point vibrational energy (Hartree): 0.158444
Internal energy at 0 K (Hartree): -423.049153
Internal energy at 298.15 K (Hartree): -423.040054
Enthalpy at 298.15 K (Hartree): -423.03911
Free energy at 298.15 K (Hartree): -423.083359
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1876.1646862491
Atomization energy at 298.15 K (kcal/mol): -1887.341876557
Atomization enthalpy at 298.15 K (kcal/mol): -1898.010784575
Atomization free energy at 298.15 K (kcal/mol): -1748.1183372541