Molecule SMILES: C1C=C2C3C4OC13C24
Rotational constants A, B, C (GHz): 4.9968, 1.60349, 1.24477
Dipole moment mu (Debye): 1.5676
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1224
Electronic spatial extent r2 (Bohr^2): 918.0575
Zero-point vibrational energy (Hartree): 0.105308
Internal energy at 0 K (Hartree): -345.307431
Internal energy at 298.15 K (Hartree): -345.300244
Enthalpy at 298.15 K (Hartree): -345.2993
Free energy at 298.15 K (Hartree): -345.338977
Heat capacity at 298.15 K (cal/mol K): 26.282
Atomization energy at 0 K (kcal/mol): -1451.9365992901
Atomization energy at 298.15 K (kcal/mol): -1459.8708230861
Atomization enthalpy at 298.15 K (kcal/mol): -1467.575378588
Atomization free energy at 298.15 K (kcal/mol): -1358.3461419761