Molecule SMILES: Cn1ccnc1OC=O
Rotational constants A, B, C (GHz): 3.41786, 1.19069, 0.892
Dipole moment mu (Debye): 4.3486
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1226.9464
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -454.000817
Internal energy at 298.15 K (Hartree): -453.992344
Enthalpy at 298.15 K (Hartree): -453.9914
Free energy at 298.15 K (Hartree): -454.035361
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1548.967688451
Atomization energy at 298.15 K (kcal/mol): -1556.982233399
Atomization enthalpy at 298.15 K (kcal/mol): -1565.279157397
Atomization free energy at 298.15 K (kcal/mol): -1447.259147204