Molecule SMILES: COc1cc(=O)[nH]cn1
Rotational constants A, B, C (GHz): 4.05282, 1.17004, 0.91315
Dipole moment mu (Debye): 4.0942
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1208.1906
Zero-point vibrational energy (Hartree): 0.114544
Internal energy at 0 K (Hartree): -454.016333
Internal energy at 298.15 K (Hartree): -454.008594
Enthalpy at 298.15 K (Hartree): -454.00765
Free energy at 298.15 K (Hartree): -454.048916
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1558.7041180951
Atomization energy at 298.15 K (kcal/mol): -1567.1792546491
Atomization enthalpy at 298.15 K (kcal/mol): -1575.4761786471
Atomization free energy at 298.15 K (kcal/mol): -1455.765031699