Molecule SMILES: COc1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 2.64491, 1.35447, 0.9009
Dipole moment mu (Debye): 6.7213
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1219.9269
Zero-point vibrational energy (Hartree): 0.113139
Internal energy at 0 K (Hartree): -453.955584
Internal energy at 298.15 K (Hartree): -453.947375
Enthalpy at 298.15 K (Hartree): -453.94643
Free energy at 298.15 K (Hartree): -453.988849
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1520.583573854
Atomization energy at 298.15 K (kcal/mol): -1528.763781178
Atomization enthalpy at 298.15 K (kcal/mol): -1537.060077667
Atomization free energy at 298.15 K (kcal/mol): -1418.072448596