Molecule SMILES: OC1CC2C3CC3CC12
Rotational constants A, B, C (GHz): 2.58352, 1.64946, 1.50733
Dipole moment mu (Debye): 1.3344
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1007.8946
Zero-point vibrational energy (Hartree): 0.185422
Internal energy at 0 K (Hartree): -387.073955
Internal energy at 298.15 K (Hartree): -387.066443
Enthalpy at 298.15 K (Hartree): -387.065499
Free energy at 298.15 K (Hartree): -387.105501
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -2028.0613973161
Atomization energy at 298.15 K (kcal/mol): -2042.0121774041
Atomization enthalpy at 298.15 K (kcal/mol): -2053.867077432
Atomization free energy at 298.15 K (kcal/mol): -1885.2309362811