Molecule SMILES: COC1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 4.0663, 1.11112, 0.98246
Dipole moment mu (Debye): 1.1168
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1242.0558
Zero-point vibrational energy (Hartree): 0.158243
Internal energy at 0 K (Hartree): -422.998342
Internal energy at 298.15 K (Hartree): -422.989596
Enthalpy at 298.15 K (Hartree): -422.988652
Free energy at 298.15 K (Hartree): -423.031712
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1844.2803264501
Atomization energy at 298.15 K (kcal/mol): -1855.6790274351
Atomization enthalpy at 298.15 K (kcal/mol): -1866.347935453
Atomization free energy at 298.15 K (kcal/mol): -1715.7093799311