Molecule SMILES: C1OC2OC3C=CC2C13
Rotational constants A, B, C (GHz): 3.5359, 1.8162, 1.79756
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 833.8441
Zero-point vibrational energy (Hartree): 0.140015
Internal energy at 0 K (Hartree): -421.826494
Internal energy at 298.15 K (Hartree): -421.820714
Enthalpy at 298.15 K (Hartree): -421.81977
Free energy at 298.15 K (Hartree): -421.856276
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1736.7867797321
Atomization energy at 298.15 K (kcal/mol): -1748.269566923
Atomization enthalpy at 298.15 K (kcal/mol): -1757.752482931
Atomization free energy at 298.15 K (kcal/mol): -1619.335292693