Molecule SMILES: CC(C)CC1(COC1)C
Rotational constants A, B, C (GHz): 2.90824, 0.92682, 0.89504
Dipole moment mu (Debye): 2.0071
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1499.0233
Zero-point vibrational energy (Hartree): 0.227269
Internal energy at 0 K (Hartree): -389.480721
Internal energy at 298.15 K (Hartree): -389.470154
Enthalpy at 298.15 K (Hartree): -389.46921
Free energy at 298.15 K (Hartree): -389.516242
Heat capacity at 298.15 K (cal/mol K): 39.544
Atomization energy at 0 K (kcal/mol): -2282.6254833821
Atomization energy at 298.15 K (kcal/mol): -2298.2134344511
Atomization enthalpy at 298.15 K (kcal/mol): -2312.440318499
Atomization free energy at 298.15 K (kcal/mol): -2115.547447078