Molecule SMILES: COc1cc(on1)CO
Rotational constants A, B, C (GHz): 5.21744, 0.87841, 0.76465
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1441.7425
Zero-point vibrational energy (Hartree): 0.123632
Internal energy at 0 K (Hartree): -475.003462
Internal energy at 298.15 K (Hartree): -474.99473
Enthalpy at 298.15 K (Hartree): -474.993786
Free energy at 298.15 K (Hartree): -475.037561
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1562.5557683371
Atomization energy at 298.15 K (kcal/mol): -1571.296341198
Atomization enthalpy at 298.15 K (kcal/mol): -1580.186261201
Atomization free energy at 298.15 K (kcal/mol): -1453.934587946