Molecule SMILES: COc1[nH]c(=O)ccn1
Rotational constants A, B, C (GHz): 3.83314, 1.21812, 0.92979
Dipole moment mu (Debye): 3.8132
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1192.27
Zero-point vibrational energy (Hartree): 0.114712
Internal energy at 0 K (Hartree): -454.022071
Internal energy at 298.15 K (Hartree): -454.014357
Enthalpy at 298.15 K (Hartree): -454.013413
Free energy at 298.15 K (Hartree): -454.054579
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1562.304764737
Atomization energy at 298.15 K (kcal/mol): -1570.7955890161
Atomization enthalpy at 298.15 K (kcal/mol): -1579.092513014
Atomization free energy at 298.15 K (kcal/mol): -1459.3186151661