Molecule SMILES: C1OC11C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.21124, 1.58578, 1.38547
Dipole moment mu (Debye): 1.9065
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 994.4194
Zero-point vibrational energy (Hartree): 0.161651
Internal energy at 0 K (Hartree): -385.86571
Internal energy at 298.15 K (Hartree): -385.858809
Enthalpy at 298.15 K (Hartree): -385.857865
Free energy at 298.15 K (Hartree): -385.896681
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1897.728405525
Atomization energy at 298.15 K (kcal/mol): -1910.285488124
Atomization enthalpy at 298.15 K (kcal/mol): -1920.954396142
Atomization free energy at 298.15 K (kcal/mol): -1767.908088587