Molecule SMILES: CCC1CCC=CC1C
Rotational constants A, B, C (GHz): 2.30187, 1.27037, 0.9366
Dipole moment mu (Debye): 0.212
Isotropic polarizability alpha (Bohr^3): 94.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1391.4386
Zero-point vibrational energy (Hartree): 0.230312
Internal energy at 0 K (Hartree): -352.384763
Internal energy at 298.15 K (Hartree): -352.375115
Enthalpy at 298.15 K (Hartree): -352.374171
Free energy at 298.15 K (Hartree): -352.418861
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2359.0868275231
Atomization energy at 298.15 K (kcal/mol): -2375.2520868721
Atomization enthalpy at 298.15 K (kcal/mol): -2389.47897092
Atomization free energy at 298.15 K (kcal/mol): -2191.371869584