Molecule SMILES: CCC1CCC1C
Rotational constants A, B, C (GHz): 4.19264, 1.83646, 1.45534
Dipole moment mu (Debye): 0.1133
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3635
Electronic spatial extent r2 (Bohr^2): 935.4759
Zero-point vibrational energy (Hartree): 0.19505
Internal energy at 0 K (Hartree): -274.984793
Internal energy at 298.15 K (Hartree): -274.976627
Enthalpy at 298.15 K (Hartree): -274.975682
Free energy at 298.15 K (Hartree): -275.016901
Heat capacity at 298.15 K (cal/mol K): 30.649
Atomization energy at 0 K (kcal/mol): -1916.140774603
Atomization energy at 298.15 K (kcal/mol): -1929.6805362961
Atomization enthalpy at 298.15 K (kcal/mol): -1941.536063833
Atomization free energy at 298.15 K (kcal/mol): -1778.802272336