Molecule SMILES: Cn1c(cnn1)NC=O
Rotational constants A, B, C (GHz): 3.25194, 1.30244, 0.93553
Dipole moment mu (Debye): 6.6777
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1171.9139
Zero-point vibrational energy (Hartree): 0.113503
Internal energy at 0 K (Hartree): -450.143832
Internal energy at 298.15 K (Hartree): -450.135564
Enthalpy at 298.15 K (Hartree): -450.13462
Free energy at 298.15 K (Hartree): -450.177462
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1477.835778247
Atomization energy at 298.15 K (kcal/mol): -1485.978335031
Atomization enthalpy at 298.15 K (kcal/mol): -1494.275259029
Atomization free energy at 298.15 K (kcal/mol): -1375.193503608