Molecule SMILES: CC1CC1C1CC1
Rotational constants A, B, C (GHz): 5.08489, 1.71064, 1.4544
Dipole moment mu (Debye): 0.1118
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 908.9304
Zero-point vibrational energy (Hartree): 0.171735
Internal energy at 0 K (Hartree): -273.759338
Internal energy at 298.15 K (Hartree): -273.751744
Enthalpy at 298.15 K (Hartree): -273.7508
Free energy at 298.15 K (Hartree): -273.791146
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1775.008352922
Atomization energy at 298.15 K (kcal/mol): -1787.129944275
Atomization enthalpy at 298.15 K (kcal/mol): -1797.800107311
Atomization free energy at 298.15 K (kcal/mol): -1650.8525597271