Molecule SMILES: C1C2CCCC=CC12
Rotational constants A, B, C (GHz): 2.87651, 2.25549, 1.47199
Dipole moment mu (Debye): 0.4164
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 916.9812
Zero-point vibrational energy (Hartree): 0.180502
Internal energy at 0 K (Hartree): -311.870465
Internal energy at 298.15 K (Hartree): -311.863403
Enthalpy at 298.15 K (Hartree): -311.862459
Free energy at 298.15 K (Hartree): -311.901516
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1940.8934946171
Atomization energy at 298.15 K (kcal/mol): -1954.2381010111
Atomization enthalpy at 298.15 K (kcal/mol): -1965.500632543
Atomization free energy at 298.15 K (kcal/mol): -1807.1355587041