Molecule SMILES: OC12CC1COC2
Rotational constants A, B, C (GHz): 4.69019, 2.68669, 2.19263
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 637.6785
Zero-point vibrational energy (Hartree): 0.126063
Internal energy at 0 K (Hartree): -345.637174
Internal energy at 298.15 K (Hartree): -345.631008
Enthalpy at 298.15 K (Hartree): -345.630064
Free energy at 298.15 K (Hartree): -345.666737
Heat capacity at 298.15 K (cal/mol K): 24.068
Atomization energy at 0 K (kcal/mol): -1425.6828777481
Atomization energy at 298.15 K (kcal/mol): -1435.1450859591
Atomization enthalpy at 298.15 K (kcal/mol): -1443.443264975
Atomization free energy at 298.15 K (kcal/mol): -1326.3482030481