Molecule SMILES: CC1(O)CC=CC1(C)C
Rotational constants A, B, C (GHz): 1.88285, 1.77903, 1.4664
Dipole moment mu (Debye): 1.2638
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1099.7256
Zero-point vibrational energy (Hartree): 0.204132
Internal energy at 0 K (Hartree): -388.309388
Internal energy at 298.15 K (Hartree): -388.29971
Enthalpy at 298.15 K (Hartree): -388.298766
Free energy at 298.15 K (Hartree): -388.34254
Heat capacity at 298.15 K (cal/mol K): 38.999
Atomization energy at 0 K (kcal/mol): -2175.4551037991
Atomization energy at 298.15 K (kcal/mol): -2189.823804881
Atomization enthalpy at 298.15 K (kcal/mol): -2202.864696919
Atomization free energy at 298.15 K (kcal/mol): -2020.261460446