Molecule SMILES: Cc1cnn[nH]c1=O
Rotational constants A, B, C (GHz): 3.42826, 2.31127, 1.39229
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 822.3018
Zero-point vibrational energy (Hartree): 0.096876
Internal energy at 0 K (Hartree): -394.795936
Internal energy at 298.15 K (Hartree): -394.789226
Enthalpy at 298.15 K (Hartree): -394.788282
Free energy at 298.15 K (Hartree): -394.826895
Heat capacity at 298.15 K (cal/mol K): 24.491
Atomization energy at 0 K (kcal/mol): -1312.322749389
Atomization energy at 298.15 K (kcal/mol): -1319.665859707
Atomization enthalpy at 298.15 K (kcal/mol): -1326.777419204
Atomization free energy at 298.15 K (kcal/mol): -1224.125104421