Molecule SMILES: OCC1COC2CC12O
Rotational constants A, B, C (GHz): 2.48557, 1.38277, 1.05388
Dipole moment mu (Debye): 3.508
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1169.3908
Zero-point vibrational energy (Hartree): 0.158638
Internal energy at 0 K (Hartree): -460.132283
Internal energy at 298.15 K (Hartree): -460.123463
Enthalpy at 298.15 K (Hartree): -460.122519
Free energy at 298.15 K (Hartree): -460.165641
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1791.653656656
Atomization energy at 298.15 K (kcal/mol): -1803.005294466
Atomization enthalpy at 298.15 K (kcal/mol): -1813.674202484
Atomization free energy at 298.15 K (kcal/mol): -1662.819156357