Molecule SMILES: O=C1CCC=C2CCC12
Rotational constants A, B, C (GHz): 2.28185, 1.86001, 1.09825
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1107.6761
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -385.909996
Internal energy at 298.15 K (Hartree): -385.902122
Enthalpy at 298.15 K (Hartree): -385.901177
Free energy at 298.15 K (Hartree): -385.943223
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1925.518269099
Atomization energy at 298.15 K (kcal/mol): -1937.4647854411
Atomization enthalpy at 298.15 K (kcal/mol): -1948.13306595
Atomization free energy at 298.15 K (kcal/mol): -1797.1136124651