Molecule SMILES: COC1CC2OCC12O
Rotational constants A, B, C (GHz): 2.6157, 1.32498, 1.16833
Dipole moment mu (Debye): 2.6518
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1151.5634
Zero-point vibrational energy (Hartree): 0.157381
Internal energy at 0 K (Hartree): -460.108428
Internal energy at 298.15 K (Hartree): -460.099393
Enthalpy at 298.15 K (Hartree): -460.098449
Free energy at 298.15 K (Hartree): -460.142412
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1776.6844294611
Atomization energy at 298.15 K (kcal/mol): -1787.901152836
Atomization enthalpy at 298.15 K (kcal/mol): -1798.570060854
Atomization free energy at 298.15 K (kcal/mol): -1648.242749796