Molecule SMILES: Cn1cc(ncc1=O)O
Rotational constants A, B, C (GHz): 3.30013, 1.39847, 0.98825
Dipole moment mu (Debye): 2.8309
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1120.7213
Zero-point vibrational energy (Hartree): 0.113458
Internal energy at 0 K (Hartree): -454.003746
Internal energy at 298.15 K (Hartree): -453.995794
Enthalpy at 298.15 K (Hartree): -453.99485
Free energy at 298.15 K (Hartree): -454.036525
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1550.805662312
Atomization energy at 298.15 K (kcal/mol): -1559.147139449
Atomization enthalpy at 298.15 K (kcal/mol): -1567.444063447
Atomization free energy at 298.15 K (kcal/mol): -1447.98956768