Molecule SMILES: CC1(C)COC2CCC12
Rotational constants A, B, C (GHz): 2.5543, 1.5617, 1.28477
Dipole moment mu (Debye): 1.4377
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1120.705
Zero-point vibrational energy (Hartree): 0.20648
Internal energy at 0 K (Hartree): -388.295246
Internal energy at 298.15 K (Hartree): -388.286454
Enthalpy at 298.15 K (Hartree): -388.28551
Free energy at 298.15 K (Hartree): -388.328283
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -2166.5808715211
Atomization energy at 298.15 K (kcal/mol): -2181.5055455771
Atomization enthalpy at 298.15 K (kcal/mol): -2194.546437615
Atomization free energy at 298.15 K (kcal/mol): -2011.315064633