Molecule SMILES: CNC(=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 4.2747, 0.91843, 0.80342
Dipole moment mu (Debye): 2.6694
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1425.8036
Zero-point vibrational energy (Hartree): 0.135872
Internal energy at 0 K (Hartree): -455.164869
Internal energy at 298.15 K (Hartree): -455.155515
Enthalpy at 298.15 K (Hartree): -455.154571
Free energy at 298.15 K (Hartree): -455.200081
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1651.5691750051
Atomization energy at 298.15 K (kcal/mol): -1660.807990012
Atomization enthalpy at 298.15 K (kcal/mol): -1670.29090602
Atomization free energy at 298.15 K (kcal/mol): -1536.908847998