Molecule SMILES: COC12C3OC1CC23O
Rotational constants A, B, C (GHz): 2.46878, 1.6354, 1.26981
Dipole moment mu (Debye): 0.4362
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1040.6042
Zero-point vibrational energy (Hartree): 0.134201
Internal energy at 0 K (Hartree): -458.864136
Internal energy at 298.15 K (Hartree): -458.855927
Enthalpy at 298.15 K (Hartree): -458.854983
Free energy at 298.15 K (Hartree): -458.896879
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1623.7316207471
Atomization energy at 298.15 K (kcal/mol): -1633.689561068
Atomization enthalpy at 298.15 K (kcal/mol): -1643.172477076
Atomization free energy at 298.15 K (kcal/mol): -1507.8821641851