Molecule SMILES: CC1OCC2CCC2=C1
Rotational constants A, B, C (GHz): 3.25444, 1.31727, 1.07331
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1196.9666
Zero-point vibrational energy (Hartree): 0.183974
Internal energy at 0 K (Hartree): -387.083712
Internal energy at 298.15 K (Hartree): -387.075575
Enthalpy at 298.15 K (Hartree): -387.074631
Free energy at 298.15 K (Hartree): -387.116167
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -2034.184002629
Atomization energy at 298.15 K (kcal/mol): -2047.742589592
Atomization enthalpy at 298.15 K (kcal/mol): -2059.59748962
Atomization free energy at 298.15 K (kcal/mol): -1891.923947275