Molecule SMILES: C1COC1=O
Rotational constants A, B, C (GHz): 12.44643, 5.23328, 3.86599
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 35.4
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 336.0792
Zero-point vibrational energy (Hartree): 0.068574
Internal energy at 0 K (Hartree): -267.106213
Internal energy at 298.15 K (Hartree): -267.101929
Enthalpy at 298.15 K (Hartree): -267.100985
Free energy at 298.15 K (Hartree): -267.13332
Heat capacity at 298.15 K (cal/mol K): 14.483
Atomization energy at 0 K (kcal/mol): -900.881413323
Atomization energy at 298.15 K (kcal/mol): -906.19202199
Atomization enthalpy at 298.15 K (kcal/mol): -910.933479994
Atomization free energy at 298.15 K (kcal/mol): -845.001736873