Molecule SMILES: COc1c(=O)[nH]ccn1
Rotational constants A, B, C (GHz): 2.7204, 1.62055, 1.02209
Dipole moment mu (Debye): 3.2572
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1102.6796
Zero-point vibrational energy (Hartree): 0.114427
Internal energy at 0 K (Hartree): -454.002597
Internal energy at 298.15 K (Hartree): -453.994891
Enthalpy at 298.15 K (Hartree): -453.993947
Free energy at 298.15 K (Hartree): -454.034971
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1550.084654471
Atomization energy at 298.15 K (kcal/mol): -1558.580498822
Atomization enthalpy at 298.15 K (kcal/mol): -1566.87742282
Atomization free energy at 298.15 K (kcal/mol): -1447.014418694