Molecule SMILES: CC1=CC(=O)CCCC1
Rotational constants A, B, C (GHz): 2.06251, 1.51348, 0.91384
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1309.8915
Zero-point vibrational energy (Hartree): 0.183603
Internal energy at 0 K (Hartree): -387.134804
Internal energy at 298.15 K (Hartree): -387.12591
Enthalpy at 298.15 K (Hartree): -387.124965
Free energy at 298.15 K (Hartree): -387.168852
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -2066.244692457
Atomization energy at 298.15 K (kcal/mol): -2079.328255107
Atomization enthalpy at 298.15 K (kcal/mol): -2091.182527626
Atomization free energy at 298.15 K (kcal/mol): -1924.9842589401