Molecule SMILES: C1CC2OC2CCC=C1
Rotational constants A, B, C (GHz): 2.26476, 1.69175, 1.11421
Dipole moment mu (Debye): 1.6425
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1142.6825
Zero-point vibrational energy (Hartree): 0.185106
Internal energy at 0 K (Hartree): -387.078225
Internal energy at 298.15 K (Hartree): -387.070222
Enthalpy at 298.15 K (Hartree): -387.069278
Free energy at 298.15 K (Hartree): -387.110862
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -2030.740860746
Atomization energy at 298.15 K (kcal/mol): -2044.383533915
Atomization enthalpy at 298.15 K (kcal/mol): -2056.238433943
Atomization free energy at 298.15 K (kcal/mol): -1888.59501203