Molecule SMILES: COc1cc(=O)onc1
Rotational constants A, B, C (GHz): 3.15051, 1.29516, 0.92325
Dipole moment mu (Debye): 6.1475
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1178.2692
Zero-point vibrational energy (Hartree): 0.100514
Internal energy at 0 K (Hartree): -473.82243
Internal energy at 298.15 K (Hartree): -473.814771
Enthalpy at 298.15 K (Hartree): -473.813827
Free energy at 298.15 K (Hartree): -473.854883
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1449.2991789631
Atomization energy at 298.15 K (kcal/mol): -1456.935963493
Atomization enthalpy at 298.15 K (kcal/mol): -1464.639891486
Atomization free energy at 298.15 K (kcal/mol): -1353.01608053