Molecule SMILES: CC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.8798, 2.14333, 1.51493
Dipole moment mu (Debye): 0.0681
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 922.1917
Zero-point vibrational energy (Hartree): 0.17794
Internal energy at 0 K (Hartree): -311.871633
Internal energy at 298.15 K (Hartree): -311.863965
Enthalpy at 298.15 K (Hartree): -311.863021
Free energy at 298.15 K (Hartree): -311.903401
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1941.626425129
Atomization energy at 298.15 K (kcal/mol): -1954.5907610691
Atomization enthalpy at 298.15 K (kcal/mol): -1965.853292601
Atomization free energy at 298.15 K (kcal/mol): -1808.318413169