Molecule SMILES: OC1C=CC2=COC=C12
Rotational constants A, B, C (GHz): 3.28954, 1.5753, 1.11886
Dipole moment mu (Debye): 1.3124
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1021.2683
Zero-point vibrational energy (Hartree): 0.114961
Internal energy at 0 K (Hartree): -420.646872
Internal energy at 298.15 K (Hartree): -420.64005
Enthalpy at 298.15 K (Hartree): -420.639106
Free energy at 298.15 K (Hartree): -420.678043
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1624.414978048
Atomization energy at 298.15 K (kcal/mol): -1633.466795373
Atomization enthalpy at 298.15 K (kcal/mol): -1641.7637193711
Atomization free energy at 298.15 K (kcal/mol): -1521.2060627821