Molecule SMILES: C1OC11CC=CC1
Rotational constants A, B, C (GHz): 5.76932, 2.39202, 1.96497
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 675.5181
Zero-point vibrational energy (Hartree): 0.125783
Internal energy at 0 K (Hartree): -308.508949
Internal energy at 298.15 K (Hartree): -308.502907
Enthalpy at 298.15 K (Hartree): -308.501962
Free energy at 298.15 K (Hartree): -308.538944
Heat capacity at 298.15 K (cal/mol K): 23.201
Atomization energy at 0 K (kcal/mol): -1481.896388986
Atomization energy at 298.15 K (kcal/mol): -1491.437035822
Atomization enthalpy at 298.15 K (kcal/mol): -1499.734587329
Atomization free energy at 298.15 K (kcal/mol): -1383.088821846