Molecule SMILES: CC1CC1C1CCC1C
Rotational constants A, B, C (GHz): 2.8525, 1.05239, 0.85881
Dipole moment mu (Debye): 0.1063
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1480.3055
Zero-point vibrational energy (Hartree): 0.229038
Internal energy at 0 K (Hartree): -352.339834
Internal energy at 298.15 K (Hartree): -352.329936
Enthalpy at 298.15 K (Hartree): -352.328992
Free energy at 298.15 K (Hartree): -352.374791
Heat capacity at 298.15 K (cal/mol K): 37.923
Atomization energy at 0 K (kcal/mol): -2330.893475662
Atomization energy at 298.15 K (kcal/mol): -2346.9018577611
Atomization enthalpy at 298.15 K (kcal/mol): -2361.128741809
Atomization free energy at 298.15 K (kcal/mol): -2163.7175479541