Molecule SMILES: CCC12CC1(C)OCC2
Rotational constants A, B, C (GHz): 2.44919, 1.41428, 1.08149
Dipole moment mu (Debye): 1.31
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1242.5869
Zero-point vibrational energy (Hartree): 0.205625
Internal energy at 0 K (Hartree): -388.295806
Internal energy at 298.15 K (Hartree): -388.286461
Enthalpy at 298.15 K (Hartree): -388.285516
Free energy at 298.15 K (Hartree): -388.329429
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -2166.9322765611
Atomization energy at 298.15 K (kcal/mol): -2181.5099381401
Atomization enthalpy at 298.15 K (kcal/mol): -2194.550202669
Atomization free energy at 298.15 K (kcal/mol): -2012.0341899471