Molecule SMILES: CC1CC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.69685, 1.41858, 1.02531
Dipole moment mu (Debye): 1.8384
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1210.0635
Zero-point vibrational energy (Hartree): 0.183998
Internal energy at 0 K (Hartree): -387.084149
Internal energy at 298.15 K (Hartree): -387.075911
Enthalpy at 298.15 K (Hartree): -387.074967
Free energy at 298.15 K (Hartree): -387.11675
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -2034.4582240621
Atomization energy at 298.15 K (kcal/mol): -2047.9534326161
Atomization enthalpy at 298.15 K (kcal/mol): -2059.808332644
Atomization free energy at 298.15 K (kcal/mol): -1892.2897850221