Molecule SMILES: CCC1(CC(C)C1)OC
Rotational constants A, B, C (GHz): 2.35124, 1.1882, 0.95966
Dipole moment mu (Debye): 0.9855
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1404.805
Zero-point vibrational energy (Hartree): 0.226939
Internal energy at 0 K (Hartree): -389.482791
Internal energy at 298.15 K (Hartree): -389.472103
Enthalpy at 298.15 K (Hartree): -389.471159
Free energy at 298.15 K (Hartree): -389.518312
Heat capacity at 298.15 K (cal/mol K): 40.052
Atomization energy at 0 K (kcal/mol): -2283.9244270121
Atomization energy at 298.15 K (kcal/mol): -2299.4364494921
Atomization enthalpy at 298.15 K (kcal/mol): -2313.66333354
Atomization free energy at 298.15 K (kcal/mol): -2116.8463907081