Molecule SMILES: C1OC2C=C3COC3C12
Rotational constants A, B, C (GHz): 3.50917, 1.5905, 1.35862
Dipole moment mu (Debye): 1.4908
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 956.5787
Zero-point vibrational energy (Hartree): 0.138208
Internal energy at 0 K (Hartree): -421.762437
Internal energy at 298.15 K (Hartree): -421.7558
Enthalpy at 298.15 K (Hartree): -421.754856
Free energy at 298.15 K (Hartree): -421.793484
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1696.590435719
Atomization energy at 298.15 K (kcal/mol): -1707.5354476971
Atomization enthalpy at 298.15 K (kcal/mol): -1717.018363705
Atomization free energy at 298.15 K (kcal/mol): -1579.932747565