Molecule SMILES: OC1CC11C2OC1C2O
Rotational constants A, B, C (GHz): 3.04291, 1.37995, 1.12769
Dipole moment mu (Debye): 1.5851
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1087.0465
Zero-point vibrational energy (Hartree): 0.134017
Internal energy at 0 K (Hartree): -458.848519
Internal energy at 298.15 K (Hartree): -458.840328
Enthalpy at 298.15 K (Hartree): -458.839384
Free energy at 298.15 K (Hartree): -458.881093
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1613.9318126941
Atomization energy at 298.15 K (kcal/mol): -1623.901048177
Atomization enthalpy at 298.15 K (kcal/mol): -1633.383964185
Atomization free energy at 298.15 K (kcal/mol): -1497.976307111