Molecule SMILES: C1COC(OC1)C2CC2
Rotational constants A, B, C (GHz): 3.60034, 1.16141, 0.99677
Dipole moment mu (Debye): 1.6795
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1263.7813
Zero-point vibrational energy (Hartree): 0.184363
Internal energy at 0 K (Hartree): -424.219484
Internal energy at 298.15 K (Hartree): -424.21133
Enthalpy at 298.15 K (Hartree): -424.210386
Free energy at 298.15 K (Hartree): -424.252399
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1982.7063018141
Atomization energy at 298.15 K (kcal/mol): -1996.253593615
Atomization enthalpy at 298.15 K (kcal/mol): -2008.1084936431
Atomization free energy at 298.15 K (kcal/mol): -1840.4788769281