Molecule SMILES: CCC(CC)(CO)OC
Rotational constants A, B, C (GHz): 1.65123, 1.5441, 1.00643
Dipole moment mu (Debye): 0.2914
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1356.6802
Zero-point vibrational energy (Hartree): 0.225392
Internal energy at 0 K (Hartree): -426.617889
Internal energy at 298.15 K (Hartree): -426.605804
Enthalpy at 298.15 K (Hartree): -426.604859
Free energy at 298.15 K (Hartree): -426.655347
Heat capacity at 298.15 K (cal/mol K): 43.103
Atomization energy at 0 K (kcal/mol): -2232.0237851311
Atomization energy at 298.15 K (kcal/mol): -2246.6585500291
Atomization enthalpy at 298.15 K (kcal/mol): -2260.884806568
Atomization free energy at 298.15 K (kcal/mol): -2065.9052100881