Molecule SMILES: O=CC1COCCC=C1
Rotational constants A, B, C (GHz): 2.676, 1.28637, 1.04395
Dipole moment mu (Debye): 3.3318
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1195.7371
Zero-point vibrational energy (Hartree): 0.159911
Internal energy at 0 K (Hartree): -423.032133
Internal energy at 298.15 K (Hartree): -423.023668
Enthalpy at 298.15 K (Hartree): -423.022724
Free energy at 298.15 K (Hartree): -423.065896
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1865.484483069
Atomization energy at 298.15 K (kcal/mol): -1877.0595140831
Atomization enthalpy at 298.15 K (kcal/mol): -1887.728422101
Atomization free energy at 298.15 K (kcal/mol): -1737.160147587