Molecule SMILES: COC1CC2(C)C(C)C12
Rotational constants A, B, C (GHz): 2.72122, 1.207, 1.00102
Dipole moment mu (Debye): 1.1356
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1326.4853
Zero-point vibrational energy (Hartree): 0.204406
Internal energy at 0 K (Hartree): -388.260862
Internal energy at 298.15 K (Hartree): -388.250944
Enthalpy at 298.15 K (Hartree): -388.25
Free energy at 298.15 K (Hartree): -388.295215
Heat capacity at 298.15 K (cal/mol K): 37.286
Atomization energy at 0 K (kcal/mol): -2145.004602065
Atomization energy at 298.15 K (kcal/mol): -2159.2227009871
Atomization enthalpy at 298.15 K (kcal/mol): -2172.263593025
Atomization free energy at 298.15 K (kcal/mol): -1990.5645970211