Molecule SMILES: CC1CC(=O)CCC=C1
Rotational constants A, B, C (GHz): 1.97774, 1.77703, 1.16732
Dipole moment mu (Debye): 2.6106
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1143.503
Zero-point vibrational energy (Hartree): 0.183838
Internal energy at 0 K (Hartree): -387.124502
Internal energy at 298.15 K (Hartree): -387.115683
Enthalpy at 298.15 K (Hartree): -387.114739
Free energy at 298.15 K (Hartree): -387.158224
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -2059.7800947391
Atomization energy at 298.15 K (kcal/mol): -2072.910720564
Atomization enthalpy at 298.15 K (kcal/mol): -2084.765620592
Atomization free energy at 298.15 K (kcal/mol): -1918.3150932881