Molecule SMILES: O=C1CCC11CC=CC1
Rotational constants A, B, C (GHz): 3.01884, 1.3214, 1.21565
Dipole moment mu (Debye): 2.5502
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1111.0848
Zero-point vibrational energy (Hartree): 0.159605
Internal energy at 0 K (Hartree): -385.912781
Internal energy at 298.15 K (Hartree): -385.904697
Enthalpy at 298.15 K (Hartree): -385.903753
Free energy at 298.15 K (Hartree): -385.946351
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1927.265881664
Atomization energy at 298.15 K (kcal/mol): -1939.0806211161
Atomization enthalpy at 298.15 K (kcal/mol): -1949.749529134
Atomization free energy at 298.15 K (kcal/mol): -1799.076460617