Molecule SMILES: C1CC11CC2CC1C2
Rotational constants A, B, C (GHz): 4.0716, 1.82446, 1.79992
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.1009
HOMO-LUMO gap (Hartree): 0.3581
Electronic spatial extent r2 (Bohr^2): 857.0914
Zero-point vibrational energy (Hartree): 0.180118
Internal energy at 0 K (Hartree): -311.847382
Internal energy at 298.15 K (Hartree): -311.84089
Enthalpy at 298.15 K (Hartree): -311.839946
Free energy at 298.15 K (Hartree): -311.87759
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1926.40870437
Atomization energy at 298.15 K (kcal/mol): -1940.1109908941
Atomization enthalpy at 298.15 K (kcal/mol): -1951.373522426
Atomization free energy at 298.15 K (kcal/mol): -1792.12177837