Molecule SMILES: OC1CC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.72222, 1.57271, 1.18637
Dipole moment mu (Debye): 1.4608
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1096.8807
Zero-point vibrational energy (Hartree): 0.185302
Internal energy at 0 K (Hartree): -387.071619
Internal energy at 298.15 K (Hartree): -387.063896
Enthalpy at 298.15 K (Hartree): -387.062952
Free energy at 298.15 K (Hartree): -387.103323
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -2026.595536292
Atomization energy at 298.15 K (kcal/mol): -2040.413911981
Atomization enthalpy at 298.15 K (kcal/mol): -2052.268812009
Atomization free energy at 298.15 K (kcal/mol): -1883.864221679