Molecule SMILES: O=C1C=CCC2CCC12
Rotational constants A, B, C (GHz): 2.44017, 1.77115, 1.14175
Dipole moment mu (Debye): 3.6309
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1083.0927
Zero-point vibrational energy (Hartree): 0.161733
Internal energy at 0 K (Hartree): -385.915014
Internal energy at 298.15 K (Hartree): -385.907447
Enthalpy at 298.15 K (Hartree): -385.906503
Free energy at 298.15 K (Hartree): -385.947518
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1928.667109261
Atomization energy at 298.15 K (kcal/mol): -1940.8062708661
Atomization enthalpy at 298.15 K (kcal/mol): -1951.475178884
Atomization free energy at 298.15 K (kcal/mol): -1799.80876362