Molecule SMILES: C1C2CCC3=C2C1CC3
Rotational constants A, B, C (GHz): 2.7755, 1.92503, 1.31504
Dipole moment mu (Debye): 0.7757
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1020.0508
Zero-point vibrational energy (Hartree): 0.186038
Internal energy at 0 K (Hartree): -349.930862
Internal energy at 298.15 K (Hartree): -349.923627
Enthalpy at 298.15 K (Hartree): -349.922683
Free energy at 298.15 K (Hartree): -349.962577
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -2074.945104742
Atomization energy at 298.15 K (kcal/mol): -2089.0703323321
Atomization enthalpy at 298.15 K (kcal/mol): -2100.92523236
Atomization free energy at 298.15 K (kcal/mol): -1932.4767164001