Molecule SMILES: CNC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.28517, 1.29994, 1.06367
Dipole moment mu (Debye): 4.3061
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1185.5759
Zero-point vibrational energy (Hartree): 0.12444
Internal energy at 0 K (Hartree): -434.08067
Internal energy at 298.15 K (Hartree): -434.07151
Enthalpy at 298.15 K (Hartree): -434.070565
Free energy at 298.15 K (Hartree): -434.115571
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1586.805226133
Atomization energy at 298.15 K (kcal/mol): -1595.277225142
Atomization enthalpy at 298.15 K (kcal/mol): -1604.166517636
Atomization free energy at 298.15 K (kcal/mol): -1478.583141466