Molecule SMILES: CC1CCC(CCO)=C1
Rotational constants A, B, C (GHz): 4.50962, 0.7079, 0.64711
Dipole moment mu (Debye): 1.4777
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1797.4482
Zero-point vibrational energy (Hartree): 0.205565
Internal energy at 0 K (Hartree): -388.308836
Internal energy at 298.15 K (Hartree): -388.298743
Enthalpy at 298.15 K (Hartree): -388.297799
Free energy at 298.15 K (Hartree): -388.344514
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -2175.108718831
Atomization energy at 298.15 K (kcal/mol): -2189.2170036781
Atomization enthalpy at 298.15 K (kcal/mol): -2202.257895716
Atomization free energy at 298.15 K (kcal/mol): -2021.5001632121