Molecule SMILES: NC1C(N)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.37519, 1.66671, 1.07447
Dipole moment mu (Debye): 1.356
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1077.4611
Zero-point vibrational energy (Hartree): 0.127045
Internal energy at 0 K (Hartree): -471.267878
Internal energy at 298.15 K (Hartree): -471.259542
Enthalpy at 298.15 K (Hartree): -471.258598
Free energy at 298.15 K (Hartree): -471.301118
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1567.604078242
Atomization energy at 298.15 K (kcal/mol): -1576.592517158
Atomization enthalpy at 298.15 K (kcal/mol): -1585.482437161
Atomization free energy at 298.15 K (kcal/mol): -1458.083677454