Molecule SMILES: CC1CC1C1CCC1=O
Rotational constants A, B, C (GHz): 2.97072, 1.07291, 0.86347
Dipole moment mu (Debye): 2.7201
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1395.5017
Zero-point vibrational energy (Hartree): 0.181371
Internal energy at 0 K (Hartree): -387.089774
Internal energy at 298.15 K (Hartree): -387.080451
Enthalpy at 298.15 K (Hartree): -387.079507
Free energy at 298.15 K (Hartree): -387.124833
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -2037.987962187
Atomization energy at 298.15 K (kcal/mol): -2050.8023234761
Atomization enthalpy at 298.15 K (kcal/mol): -2062.657223504
Atomization free energy at 298.15 K (kcal/mol): -1897.3619402691