Molecule SMILES: c1cnn(c1)CC(=O)N
Rotational constants A, B, C (GHz): 4.35938, 1.05694, 0.9319
Dipole moment mu (Debye): 2.5622
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1225.6186
Zero-point vibrational energy (Hartree): 0.126658
Internal energy at 0 K (Hartree): -434.120897
Internal energy at 298.15 K (Hartree): -434.112895
Enthalpy at 298.15 K (Hartree): -434.111951
Free energy at 298.15 K (Hartree): -434.154674
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1612.048030676
Atomization energy at 298.15 K (kcal/mol): -1621.246685107
Atomization enthalpy at 298.15 K (kcal/mol): -1630.13660511
Atomization free energy at 298.15 K (kcal/mol): -1503.120625893