Molecule SMILES: Cc1coc2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.34169, 1.60826, 1.09308
Dipole moment mu (Debye): 1.1042
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1061.2118
Zero-point vibrational energy (Hartree): 0.126521
Internal energy at 0 K (Hartree): -400.790012
Internal energy at 298.15 K (Hartree): -400.782586
Enthalpy at 298.15 K (Hartree): -400.781642
Free energy at 298.15 K (Hartree): -400.82162
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1701.9656778131
Atomization energy at 298.15 K (kcal/mol): -1711.527032446
Atomization enthalpy at 298.15 K (kcal/mol): -1720.416952449
Atomization free energy at 298.15 K (kcal/mol): -1592.293419847