Molecule SMILES: CCC1(O)COC2CC12
Rotational constants A, B, C (GHz): 2.89126, 1.27289, 1.20504
Dipole moment mu (Debye): 1.8844
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1164.4952
Zero-point vibrational energy (Hartree): 0.181921
Internal energy at 0 K (Hartree): -424.212324
Internal energy at 298.15 K (Hartree): -424.203365
Enthalpy at 298.15 K (Hartree): -424.202421
Free energy at 298.15 K (Hartree): -424.245566
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1978.2133373741
Atomization energy at 298.15 K (kcal/mol): -1991.25548443
Atomization enthalpy at 298.15 K (kcal/mol): -2003.110384458
Atomization free energy at 298.15 K (kcal/mol): -1836.191107931