Molecule SMILES: NC(=O)NC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.18174, 1.06767, 0.97883
Dipole moment mu (Debye): 4.4677
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1231.4397
Zero-point vibrational energy (Hartree): 0.149385
Internal energy at 0 K (Hartree): -435.225219
Internal energy at 298.15 K (Hartree): -435.217002
Enthalpy at 298.15 K (Hartree): -435.216058
Free energy at 298.15 K (Hartree): -435.258705
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1677.16840466
Atomization energy at 298.15 K (kcal/mol): -1688.009250144
Atomization enthalpy at 298.15 K (kcal/mol): -1698.085162157
Atomization free energy at 298.15 K (kcal/mol): -1554.687432986