Molecule SMILES: CCCOC1CCC=C1
Rotational constants A, B, C (GHz): 5.29533, 0.66996, 0.62327
Dipole moment mu (Debye): 0.8331
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1886.9439
Zero-point vibrational energy (Hartree): 0.205521
Internal energy at 0 K (Hartree): -388.301421
Internal energy at 298.15 K (Hartree): -388.29152
Enthalpy at 298.15 K (Hartree): -388.290576
Free energy at 298.15 K (Hartree): -388.337634
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2170.4557395961
Atomization energy at 298.15 K (kcal/mol): -2184.684506171
Atomization enthalpy at 298.15 K (kcal/mol): -2197.725398209
Atomization free energy at 298.15 K (kcal/mol): -2017.182901292