Molecule SMILES: O=C1C=CC2=CCOC12
Rotational constants A, B, C (GHz): 3.11347, 1.70328, 1.15036
Dipole moment mu (Debye): 4.5198
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1001.9402
Zero-point vibrational energy (Hartree): 0.114074
Internal energy at 0 K (Hartree): -420.643629
Internal energy at 298.15 K (Hartree): -420.636839
Enthalpy at 298.15 K (Hartree): -420.635895
Free energy at 298.15 K (Hartree): -420.674966
Heat capacity at 298.15 K (cal/mol K): 26.23
Atomization energy at 0 K (kcal/mol): -1622.379966361
Atomization energy at 298.15 K (kcal/mol): -1631.451863974
Atomization enthalpy at 298.15 K (kcal/mol): -1639.748787972
Atomization free energy at 298.15 K (kcal/mol): -1519.275217589