Molecule SMILES: CC12OC1CCC2O
Rotational constants A, B, C (GHz): 2.65122, 2.43798, 1.58566
Dipole moment mu (Debye): 1.7644
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 862.8278
Zero-point vibrational energy (Hartree): 0.154004
Internal energy at 0 K (Hartree): -384.943454
Internal energy at 298.15 K (Hartree): -384.935768
Enthalpy at 298.15 K (Hartree): -384.934824
Free energy at 298.15 K (Hartree): -384.975088
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1713.685663406
Atomization energy at 298.15 K (kcal/mol): -1724.860343678
Atomization enthalpy at 298.15 K (kcal/mol): -1734.9368832
Atomization free energy at 298.15 K (kcal/mol): -1593.152479668