Molecule SMILES: CCOC1CCC=C1
Rotational constants A, B, C (GHz): 5.68078, 1.07076, 0.96255
Dipole moment mu (Debye): 0.9043
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1272.629
Zero-point vibrational energy (Hartree): 0.177173
Internal energy at 0 K (Hartree): -349.013005
Internal energy at 298.15 K (Hartree): -349.004504
Enthalpy at 298.15 K (Hartree): -349.00356
Free energy at 298.15 K (Hartree): -349.04681
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1893.6627747141
Atomization energy at 298.15 K (kcal/mol): -1906.103768148
Atomization enthalpy at 298.15 K (kcal/mol): -1917.36629968
Atomization free energy at 298.15 K (kcal/mol): -1761.376974915