Molecule SMILES: OC1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 2.93992, 1.88558, 1.66931
Dipole moment mu (Debye): 0.4281
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 865.5971
Zero-point vibrational energy (Hartree): 0.138381
Internal energy at 0 K (Hartree): -421.779391
Internal energy at 298.15 K (Hartree): -421.773044
Enthalpy at 298.15 K (Hartree): -421.7721
Free energy at 298.15 K (Hartree): -421.809692
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1707.229223305
Atomization energy at 298.15 K (kcal/mol): -1718.3562128931
Atomization enthalpy at 298.15 K (kcal/mol): -1727.839128901
Atomization free energy at 298.15 K (kcal/mol): -1590.103413437