Molecule SMILES: CCC1OC11CC(C)C1
Rotational constants A, B, C (GHz): 3.45042, 0.9119, 0.83303
Dipole moment mu (Debye): 1.7264
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1530.3665
Zero-point vibrational energy (Hartree): 0.204057
Internal energy at 0 K (Hartree): -388.27604
Internal energy at 298.15 K (Hartree): -388.266181
Enthalpy at 298.15 K (Hartree): -388.265237
Free energy at 298.15 K (Hartree): -388.311227
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -2154.5289336671
Atomization energy at 298.15 K (kcal/mol): -2168.78405562
Atomization enthalpy at 298.15 K (kcal/mol): -2181.824947658
Atomization free energy at 298.15 K (kcal/mol): -2000.612271129