Molecule SMILES: C1COC2(C1)CCC=C2
Rotational constants A, B, C (GHz): 3.62498, 1.21897, 1.19181
Dipole moment mu (Debye): 1.2957
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1162.4533
Zero-point vibrational energy (Hartree): 0.184708
Internal energy at 0 K (Hartree): -387.114814
Internal energy at 298.15 K (Hartree): -387.106804
Enthalpy at 298.15 K (Hartree): -387.10586
Free energy at 298.15 K (Hartree): -387.147983
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -2053.7007875471
Atomization energy at 298.15 K (kcal/mol): -2067.339068153
Atomization enthalpy at 298.15 K (kcal/mol): -2079.193968181
Atomization free energy at 298.15 K (kcal/mol): -1911.888773619