Molecule SMILES: OC1C2CC3CCC3C12
Rotational constants A, B, C (GHz): 2.48891, 1.74272, 1.55212
Dipole moment mu (Debye): 1.4592
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 992.8483
Zero-point vibrational energy (Hartree): 0.18536
Internal energy at 0 K (Hartree): -387.068684
Internal energy at 298.15 K (Hartree): -387.061104
Enthalpy at 298.15 K (Hartree): -387.06016
Free energy at 298.15 K (Hartree): -387.100289
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -2024.7537973771
Atomization energy at 298.15 K (kcal/mol): -2038.661906853
Atomization enthalpy at 298.15 K (kcal/mol): -2050.516806881
Atomization free energy at 298.15 K (kcal/mol): -1881.960359373