Molecule SMILES: COC1(C)CC=CC1=O
Rotational constants A, B, C (GHz): 2.35299, 1.57439, 1.30222
Dipole moment mu (Debye): 2.5473
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1079.5279
Zero-point vibrational energy (Hartree): 0.157945
Internal energy at 0 K (Hartree): -423.052253
Internal energy at 298.15 K (Hartree): -423.043142
Enthalpy at 298.15 K (Hartree): -423.042198
Free energy at 298.15 K (Hartree): -423.086259
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1878.1099641491
Atomization energy at 298.15 K (kcal/mol): -1889.2796243491
Atomization enthalpy at 298.15 K (kcal/mol): -1899.948532367
Atomization free energy at 298.15 K (kcal/mol): -1749.938113354