Molecule SMILES: OC1CC11CCC2CC12
Rotational constants A, B, C (GHz): 3.12749, 1.25849, 1.16947
Dipole moment mu (Debye): 1.2682
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1161.5053
Zero-point vibrational energy (Hartree): 0.183953
Internal energy at 0 K (Hartree): -387.072432
Internal energy at 298.15 K (Hartree): -387.064305
Enthalpy at 298.15 K (Hartree): -387.063361
Free energy at 298.15 K (Hartree): -387.104775
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -2027.105701109
Atomization energy at 298.15 K (kcal/mol): -2040.670563162
Atomization enthalpy at 298.15 K (kcal/mol): -2052.52546319
Atomization free energy at 298.15 K (kcal/mol): -1884.7753647471