Molecule SMILES: CC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.49769, 1.83518, 1.30147
Dipole moment mu (Debye): 2.0142
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 960.1841
Zero-point vibrational energy (Hartree): 0.154457
Internal energy at 0 K (Hartree): -384.935407
Internal energy at 298.15 K (Hartree): -384.927762
Enthalpy at 298.15 K (Hartree): -384.926818
Free energy at 298.15 K (Hartree): -384.967546
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1708.636098483
Atomization energy at 298.15 K (kcal/mol): -1719.836506624
Atomization enthalpy at 298.15 K (kcal/mol): -1729.913046146
Atomization free energy at 298.15 K (kcal/mol): -1588.41980679