Molecule SMILES: CCCC1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.78225, 0.97736, 0.87544
Dipole moment mu (Debye): 1.4486
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1477.9767
Zero-point vibrational energy (Hartree): 0.205493
Internal energy at 0 K (Hartree): -388.262783
Internal energy at 298.15 K (Hartree): -388.253128
Enthalpy at 298.15 K (Hartree): -388.252184
Free energy at 298.15 K (Hartree): -388.29775
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -2146.2100468541
Atomization energy at 298.15 K (kcal/mol): -2160.5931806431
Atomization enthalpy at 298.15 K (kcal/mol): -2173.634072681
Atomization free energy at 298.15 K (kcal/mol): -1992.1553323361