Molecule SMILES: CNC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.08803, 1.27325, 0.9327
Dipole moment mu (Debye): 6.0293
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1221.4367
Zero-point vibrational energy (Hartree): 0.136803
Internal energy at 0 K (Hartree): -455.177523
Internal energy at 298.15 K (Hartree): -455.168824
Enthalpy at 298.15 K (Hartree): -455.16788
Free energy at 298.15 K (Hartree): -455.211384
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1659.509673891
Atomization energy at 298.15 K (kcal/mol): -1669.159507293
Atomization enthalpy at 298.15 K (kcal/mol): -1678.642423301
Atomization free energy at 298.15 K (kcal/mol): -1544.001582225