Molecule SMILES: OC12COC1C21CCC1
Rotational constants A, B, C (GHz): 2.77674, 1.48282, 1.17567
Dipole moment mu (Debye): 2.3079
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1100.1439
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -422.95779
Internal energy at 298.15 K (Hartree): -422.949445
Enthalpy at 298.15 K (Hartree): -422.948501
Free energy at 298.15 K (Hartree): -422.990733
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1818.833581482
Atomization energy at 298.15 K (kcal/mol): -1830.4839135761
Atomization enthalpy at 298.15 K (kcal/mol): -1841.152821594
Atomization free energy at 298.15 K (kcal/mol): -1689.99468862