Molecule SMILES: C1C23COCOC12CO3
Rotational constants A, B, C (GHz): 2.84993, 1.82195, 1.55605
Dipole moment mu (Debye): 1.4914
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 904.3483
Zero-point vibrational energy (Hartree): 0.137179
Internal energy at 0 K (Hartree): -458.895642
Internal energy at 298.15 K (Hartree): -458.88875
Enthalpy at 298.15 K (Hartree): -458.887806
Free energy at 298.15 K (Hartree): -458.926739
Heat capacity at 298.15 K (cal/mol K): 27.769
Atomization energy at 0 K (kcal/mol): -1643.5019193011
Atomization energy at 298.15 K (kcal/mol): -1654.286288975
Atomization enthalpy at 298.15 K (kcal/mol): -1663.769204983
Atomization free energy at 298.15 K (kcal/mol): -1526.6195829251