Molecule SMILES: c1c(nco1)CC(=O)N
Rotational constants A, B, C (GHz): 4.88236, 0.96782, 0.8206
Dipole moment mu (Debye): 2.7638
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1311.3138
Zero-point vibrational energy (Hartree): 0.113264
Internal energy at 0 K (Hartree): -454.010618
Internal energy at 298.15 K (Hartree): -454.002189
Enthalpy at 298.15 K (Hartree): -454.001245
Free energy at 298.15 K (Hartree): -454.045651
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1555.1179041601
Atomization energy at 298.15 K (kcal/mol): -1563.160059504
Atomization enthalpy at 298.15 K (kcal/mol): -1571.456983502
Atomization free energy at 298.15 K (kcal/mol): -1453.716214814