Molecule SMILES: C1OC2C3C4C=CC12C34
Rotational constants A, B, C (GHz): 3.53379, 1.92774, 1.55442
Dipole moment mu (Debye): 1.6126
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 865.3956
Zero-point vibrational energy (Hartree): 0.138288
Internal energy at 0 K (Hartree): -384.622736
Internal energy at 298.15 K (Hartree): -384.616681
Enthalpy at 298.15 K (Hartree): -384.615737
Free energy at 298.15 K (Hartree): -384.652713
Heat capacity at 298.15 K (cal/mol K): 26.142
Atomization energy at 0 K (kcal/mol): -1745.602653673
Atomization energy at 298.15 K (kcal/mol): -1756.9135033981
Atomization enthalpy at 298.15 K (kcal/mol): -1766.396419406
Atomization free energy at 298.15 K (kcal/mol): -1628.529554561