Molecule SMILES: C1C2OCC=C3CCC123
Rotational constants A, B, C (GHz): 2.83049, 1.78344, 1.28256
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1017.1845
Zero-point vibrational energy (Hartree): 0.160826
Internal energy at 0 K (Hartree): -385.856106
Internal energy at 298.15 K (Hartree): -385.848794
Enthalpy at 298.15 K (Hartree): -385.847849
Free energy at 298.15 K (Hartree): -385.887497
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1891.7018090891
Atomization energy at 298.15 K (kcal/mol): -1904.000985489
Atomization enthalpy at 298.15 K (kcal/mol): -1914.669265998
Atomization free energy at 298.15 K (kcal/mol): -1762.145045931