Molecule SMILES: Cc1ncnn1C=O
Rotational constants A, B, C (GHz): 3.52231, 2.06659, 1.31312
Dipole moment mu (Debye): 3.5586
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 862.2305
Zero-point vibrational energy (Hartree): 0.096576
Internal energy at 0 K (Hartree): -394.824781
Internal energy at 298.15 K (Hartree): -394.817823
Enthalpy at 298.15 K (Hartree): -394.816879
Free energy at 298.15 K (Hartree): -394.856244
Heat capacity at 298.15 K (cal/mol K): 24.324
Atomization energy at 0 K (kcal/mol): -1330.423246494
Atomization energy at 298.15 K (kcal/mol): -1337.61073458
Atomization enthalpy at 298.15 K (kcal/mol): -1344.722294077
Atomization free energy at 298.15 K (kcal/mol): -1242.541866062