Molecule SMILES: C1C2OC3=COC=C3C12
Rotational constants A, B, C (GHz): 4.15689, 1.57543, 1.2433
Dipole moment mu (Debye): 1.9221
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 954.9009
Zero-point vibrational energy (Hartree): 0.115388
Internal energy at 0 K (Hartree): -420.621141
Internal energy at 298.15 K (Hartree): -420.615031
Enthalpy at 298.15 K (Hartree): -420.614087
Free energy at 298.15 K (Hartree): -420.651449
Heat capacity at 298.15 K (cal/mol K): 25.344
Atomization energy at 0 K (kcal/mol): -1608.2685439691
Atomization energy at 298.15 K (kcal/mol): -1617.7671477021
Atomization enthalpy at 298.15 K (kcal/mol): -1626.0640717
Atomization free energy at 298.15 K (kcal/mol): -1504.518088436