Molecule SMILES: CCCC1CC1CCC
Rotational constants A, B, C (GHz): 3.17351, 0.59903, 0.53898
Dipole moment mu (Debye): 0.0967
Isotropic polarizability alpha (Bohr^3): 97.85
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 2231.4543
Zero-point vibrational energy (Hartree): 0.251004
Internal energy at 0 K (Hartree): -353.560315
Internal energy at 298.15 K (Hartree): -353.548911
Enthalpy at 298.15 K (Hartree): -353.547967
Free energy at 298.15 K (Hartree): -353.597941
Heat capacity at 298.15 K (cal/mol K): 41.447
Atomization energy at 0 K (kcal/mol): -2468.904667577
Atomization energy at 298.15 K (kcal/mol): -2485.7451266101
Atomization enthalpy at 298.15 K (kcal/mol): -2501.158002668
Atomization free energy at 298.15 K (kcal/mol): -2290.032599618