Molecule SMILES: C1CC11CC2CCC1C2
Rotational constants A, B, C (GHz): 2.98255, 1.49567, 1.40272
Dipole moment mu (Debye): 0.1982
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 1072.9295
Zero-point vibrational energy (Hartree): 0.20988
Internal energy at 0 K (Hartree): -351.170059
Internal energy at 298.15 K (Hartree): -351.16265
Enthalpy at 298.15 K (Hartree): -351.161706
Free energy at 298.15 K (Hartree): -351.20155
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -2224.700755101
Atomization energy at 298.15 K (kcal/mol): -2240.4939016131
Atomization enthalpy at 298.15 K (kcal/mol): -2253.534793651
Atomization free energy at 298.15 K (kcal/mol): -2068.7208429711