Molecule SMILES: C1C2OC22CC1CC=C2
Rotational constants A, B, C (GHz): 2.6111, 2.09824, 1.56751
Dipole moment mu (Debye): 2.2489
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 910.0105
Zero-point vibrational energy (Hartree): 0.161863
Internal energy at 0 K (Hartree): -385.859797
Internal energy at 298.15 K (Hartree): -385.853185
Enthalpy at 298.15 K (Hartree): -385.852241
Free energy at 298.15 K (Hartree): -385.890245
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1894.0179448081
Atomization energy at 298.15 K (kcal/mol): -1906.756377508
Atomization enthalpy at 298.15 K (kcal/mol): -1917.425285526
Atomization free energy at 298.15 K (kcal/mol): -1763.869440663