Molecule SMILES: CC1CCC(O)CC=C1
Rotational constants A, B, C (GHz): 2.50803, 1.25501, 0.99129
Dipole moment mu (Debye): 1.1668
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1301.2528
Zero-point vibrational energy (Hartree): 0.20708
Internal energy at 0 K (Hartree): -388.304445
Internal energy at 298.15 K (Hartree): -388.295146
Enthalpy at 298.15 K (Hartree): -388.294202
Free energy at 298.15 K (Hartree): -388.338369
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -2172.353326812
Atomization energy at 298.15 K (kcal/mol): -2186.9598538051
Atomization enthalpy at 298.15 K (kcal/mol): -2200.000745843
Atomization free energy at 298.15 K (kcal/mol): -2017.6441204071