Molecule SMILES: CCC1(CO1)C(C)OC
Rotational constants A, B, C (GHz): 2.49454, 1.03407, 0.98182
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1416.7851
Zero-point vibrational energy (Hartree): 0.202553
Internal energy at 0 K (Hartree): -425.402088
Internal energy at 298.15 K (Hartree): -425.391186
Enthalpy at 298.15 K (Hartree): -425.390241
Free energy at 298.15 K (Hartree): -425.438445
Heat capacity at 298.15 K (cal/mol K): 39.226
Atomization energy at 0 K (kcal/mol): -2096.9493353361
Atomization energy at 298.15 K (kcal/mol): -2110.549337893
Atomization enthalpy at 298.15 K (kcal/mol): -2123.5896024221
Atomization free energy at 298.15 K (kcal/mol): -1943.510834656