Molecule SMILES: CCOC1CCC(C)=C1
Rotational constants A, B, C (GHz): 3.74207, 0.80681, 0.70474
Dipole moment mu (Debye): 1.0648
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1712.0063
Zero-point vibrational energy (Hartree): 0.204817
Internal energy at 0 K (Hartree): -388.309828
Internal energy at 298.15 K (Hartree): -388.299724
Enthalpy at 298.15 K (Hartree): -388.298779
Free energy at 298.15 K (Hartree): -388.345672
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2175.731207759
Atomization energy at 298.15 K (kcal/mol): -2189.8325900071
Atomization enthalpy at 298.15 K (kcal/mol): -2202.872854536
Atomization free energy at 298.15 K (kcal/mol): -2022.226818634