Molecule SMILES: C1OC1C1CCC=CC1
Rotational constants A, B, C (GHz): 3.66809, 1.088, 0.92321
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1310.0866
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -387.085905
Internal energy at 298.15 K (Hartree): -387.077713
Enthalpy at 298.15 K (Hartree): -387.076769
Free energy at 298.15 K (Hartree): -387.118913
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -2035.5601298661
Atomization energy at 298.15 K (kcal/mol): -2049.0842038341
Atomization enthalpy at 298.15 K (kcal/mol): -2060.939103862
Atomization free energy at 298.15 K (kcal/mol): -1893.6470869891