Molecule SMILES: C1OC11C=CCC2CC12
Rotational constants A, B, C (GHz): 2.88943, 1.58676, 1.22029
Dipole moment mu (Debye): 1.8877
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1062.1501
Zero-point vibrational energy (Hartree): 0.160972
Internal energy at 0 K (Hartree): -385.872863
Internal energy at 298.15 K (Hartree): -385.86546
Enthalpy at 298.15 K (Hartree): -385.864516
Free energy at 298.15 K (Hartree): -385.904613
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1902.216977402
Atomization energy at 298.15 K (kcal/mol): -1914.4590504831
Atomization enthalpy at 298.15 K (kcal/mol): -1925.127958501
Atomization free energy at 298.15 K (kcal/mol): -1772.885489975