Molecule SMILES: CC1(O)CCC=CC=C1
Rotational constants A, B, C (GHz): 2.5385, 1.46531, 1.22555
Dipole moment mu (Debye): 1.1828
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1125.247
Zero-point vibrational energy (Hartree): 0.182885
Internal energy at 0 K (Hartree): -387.09991
Internal energy at 298.15 K (Hartree): -387.091151
Enthalpy at 298.15 K (Hartree): -387.090207
Free energy at 298.15 K (Hartree): -387.132753
Heat capacity at 298.15 K (cal/mol K): 35.117
Atomization energy at 0 K (kcal/mol): -2044.3483934111
Atomization energy at 298.15 K (kcal/mol): -2057.5166697761
Atomization enthalpy at 298.15 K (kcal/mol): -2069.371569804
Atomization free energy at 298.15 K (kcal/mol): -1902.331811549