Molecule SMILES: C1C2OC3OC12CC=C3
Rotational constants A, B, C (GHz): 2.81601, 2.19716, 1.64755
Dipole moment mu (Debye): 1.9883
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 853.1017
Zero-point vibrational energy (Hartree): 0.138169
Internal energy at 0 K (Hartree): -421.796234
Internal energy at 298.15 K (Hartree): -421.789981
Enthalpy at 298.15 K (Hartree): -421.789037
Free energy at 298.15 K (Hartree): -421.826373
Heat capacity at 298.15 K (cal/mol K): 26.805
Atomization energy at 0 K (kcal/mol): -1717.7983573921
Atomization energy at 298.15 K (kcal/mol): -1728.984332826
Atomization enthalpy at 298.15 K (kcal/mol): -1738.467248834
Atomization free energy at 298.15 K (kcal/mol): -1600.570891066