Molecule SMILES: COC1C(C)C=CC1O
Rotational constants A, B, C (GHz): 2.03295, 1.7394, 1.04374
Dipole moment mu (Debye): 1.4206
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1199.9407
Zero-point vibrational energy (Hartree): 0.182069
Internal energy at 0 K (Hartree): -424.22503
Internal energy at 298.15 K (Hartree): -424.215639
Enthalpy at 298.15 K (Hartree): -424.214695
Free energy at 298.15 K (Hartree): -424.259207
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1986.1864667281
Atomization energy at 298.15 K (kcal/mol): -1998.9575298961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.812429924
Atomization free energy at 298.15 K (kcal/mol): -1844.7509582