Molecule SMILES: CCOC1CCCC=C1
Rotational constants A, B, C (GHz): 4.09274, 0.84334, 0.74385
Dipole moment mu (Debye): 0.884
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1623.7351
Zero-point vibrational energy (Hartree): 0.206466
Internal energy at 0 K (Hartree): -388.306253
Internal energy at 298.15 K (Hartree): -388.29682
Enthalpy at 298.15 K (Hartree): -388.295876
Free energy at 298.15 K (Hartree): -388.341066
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -2173.4878630841
Atomization energy at 298.15 K (kcal/mol): -2188.0103038711
Atomization enthalpy at 298.15 K (kcal/mol): -2201.051195909
Atomization free energy at 298.15 K (kcal/mol): -2019.33651218