Molecule SMILES: CC1COCC2CCC12
Rotational constants A, B, C (GHz): 2.19757, 1.73823, 1.12022
Dipole moment mu (Debye): 1.3109
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1170.9661
Zero-point vibrational energy (Hartree): 0.208565
Internal energy at 0 K (Hartree): -388.290601
Internal energy at 298.15 K (Hartree): -388.282355
Enthalpy at 298.15 K (Hartree): -388.28141
Free energy at 298.15 K (Hartree): -388.323009
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -2163.666092216
Atomization energy at 298.15 K (kcal/mol): -2178.933386186
Atomization enthalpy at 298.15 K (kcal/mol): -2191.973650715
Atomization free energy at 298.15 K (kcal/mol): -2008.005582167