Molecule SMILES: O=CNCC1NCC1=O
Rotational constants A, B, C (GHz): 3.6572, 0.85959, 0.74857
Dipole moment mu (Debye): 4.6547
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1473.1839
Zero-point vibrational energy (Hartree): 0.135649
Internal energy at 0 K (Hartree): -455.156702
Internal energy at 298.15 K (Hartree): -455.147643
Enthalpy at 298.15 K (Hartree): -455.146699
Free energy at 298.15 K (Hartree): -455.193141
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1646.444309002
Atomization energy at 298.15 K (kcal/mol): -1655.868239164
Atomization enthalpy at 298.15 K (kcal/mol): -1665.351155172
Atomization free energy at 298.15 K (kcal/mol): -1532.553935538