Molecule SMILES: OC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.62291, 2.3249, 2.10474
Dipole moment mu (Debye): 2.5561
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 717.1154
Zero-point vibrational energy (Hartree): 0.131938
Internal energy at 0 K (Hartree): -383.691659
Internal energy at 298.15 K (Hartree): -383.685621
Enthalpy at 298.15 K (Hartree): -383.684677
Free energy at 298.15 K (Hartree): -383.721383
Heat capacity at 298.15 K (cal/mol K): 25.143
Atomization energy at 0 K (kcal/mol): -1556.0246546651
Atomization energy at 298.15 K (kcal/mol): -1566.4563642811
Atomization enthalpy at 298.15 K (kcal/mol): -1575.346911793
Atomization free energy at 298.15 K (kcal/mol): -1447.663890509