Molecule SMILES: CC1CCC2C=CCC12
Rotational constants A, B, C (GHz): 2.51966, 1.62467, 1.17411
Dipole moment mu (Debye): 0.2234
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1147.9304
Zero-point vibrational energy (Hartree): 0.208987
Internal energy at 0 K (Hartree): -351.190901
Internal energy at 298.15 K (Hartree): -351.18275
Enthalpy at 298.15 K (Hartree): -351.181806
Free energy at 298.15 K (Hartree): -351.223648
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -2237.779297679
Atomization energy at 298.15 K (kcal/mol): -2253.1068325131
Atomization enthalpy at 298.15 K (kcal/mol): -2266.147724551
Atomization free energy at 298.15 K (kcal/mol): -2082.5875368531