Molecule SMILES: OC12COCC3C1OC23
Rotational constants A, B, C (GHz): 2.8117, 1.95689, 1.3589
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 927.6188
Zero-point vibrational energy (Hartree): 0.137211
Internal energy at 0 K (Hartree): -458.891779
Internal energy at 298.15 K (Hartree): -458.885032
Enthalpy at 298.15 K (Hartree): -458.884088
Free energy at 298.15 K (Hartree): -458.922562
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1641.0778520341
Atomization energy at 298.15 K (kcal/mol): -1651.953210513
Atomization enthalpy at 298.15 K (kcal/mol): -1661.436126521
Atomization free energy at 298.15 K (kcal/mol): -1523.998477832