Molecule SMILES: CCC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.10617, 1.35068, 1.24666
Dipole moment mu (Debye): 2.6819
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1115.6553
Zero-point vibrational energy (Hartree): 0.184488
Internal energy at 0 K (Hartree): -424.239911
Internal energy at 298.15 K (Hartree): -424.231897
Enthalpy at 298.15 K (Hartree): -424.230952
Free energy at 298.15 K (Hartree): -424.272448
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1995.5244281571
Atomization energy at 298.15 K (kcal/mol): -2009.159571218
Atomization enthalpy at 298.15 K (kcal/mol): -2021.0138437371
Atomization free energy at 298.15 K (kcal/mol): -1853.059804869