Molecule SMILES: CCCC1C2CCC12C
Rotational constants A, B, C (GHz): 3.06646, 0.89448, 0.80862
Dipole moment mu (Debye): 0.2494
Isotropic polarizability alpha (Bohr^3): 93.8
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1605.5911
Zero-point vibrational energy (Hartree): 0.228612
Internal energy at 0 K (Hartree): -352.341253
Internal energy at 298.15 K (Hartree): -352.331193
Enthalpy at 298.15 K (Hartree): -352.330248
Free energy at 298.15 K (Hartree): -352.376399
Heat capacity at 298.15 K (cal/mol K): 38.213
Atomization energy at 0 K (kcal/mol): -2331.783910933
Atomization energy at 298.15 K (kcal/mol): -2347.6906365741
Atomization enthalpy at 298.15 K (kcal/mol): -2361.916893113
Atomization free energy at 298.15 K (kcal/mol): -2164.726582426