Molecule SMILES: CCC1CC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.02456, 1.04699, 0.82527
Dipole moment mu (Debye): 3.2971
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1451.0664
Zero-point vibrational energy (Hartree): 0.181734
Internal energy at 0 K (Hartree): -387.14651
Internal energy at 298.15 K (Hartree): -387.136824
Enthalpy at 298.15 K (Hartree): -387.13588
Free energy at 298.15 K (Hartree): -387.181725
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -2073.590312811
Atomization energy at 298.15 K (kcal/mol): -2086.1768883331
Atomization enthalpy at 298.15 K (kcal/mol): -2098.031788361
Atomization free energy at 298.15 K (kcal/mol): -1933.062182297