Molecule SMILES: C1C2CC3CCC=CC123
Rotational constants A, B, C (GHz): 3.02293, 1.64262, 1.20161
Dipole moment mu (Debye): 0.1758
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1081.0067
Zero-point vibrational energy (Hartree): 0.185772
Internal energy at 0 K (Hartree): -349.949302
Internal energy at 298.15 K (Hartree): -349.942042
Enthalpy at 298.15 K (Hartree): -349.941098
Free energy at 298.15 K (Hartree): -349.980591
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -2086.516370702
Atomization energy at 298.15 K (kcal/mol): -2100.6259105671
Atomization enthalpy at 298.15 K (kcal/mol): -2112.480810595
Atomization free energy at 298.15 K (kcal/mol): -1943.7806635261