Molecule SMILES: O=CCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.28625, 1.16213, 1.15531
Dipole moment mu (Debye): 2.7009
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1089.1459
Zero-point vibrational energy (Hartree): 0.154177
Internal energy at 0 K (Hartree): -347.758513
Internal energy at 298.15 K (Hartree): -347.751213
Enthalpy at 298.15 K (Hartree): -347.750269
Free energy at 298.15 K (Hartree): -347.791088
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1734.3093742
Atomization energy at 298.15 K (kcal/mol): -1745.726900455
Atomization enthalpy at 298.15 K (kcal/mol): -1755.803439977
Atomization free energy at 298.15 K (kcal/mol): -1614.622700103