Molecule SMILES: COc1c[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 4.99214, 1.06476, 0.88245
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1243.9675
Zero-point vibrational energy (Hartree): 0.113737
Internal energy at 0 K (Hartree): -453.991579
Internal energy at 298.15 K (Hartree): -453.983721
Enthalpy at 298.15 K (Hartree): -453.982776
Free energy at 298.15 K (Hartree): -454.024496
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1543.170760309
Atomization energy at 298.15 K (kcal/mol): -1551.571223292
Atomization enthalpy at 298.15 K (kcal/mol): -1559.867519781
Atomization free energy at 298.15 K (kcal/mol): -1440.441261919