Molecule SMILES: CN=C(C=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.76377, 1.13531, 0.82687
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1348.4307
Zero-point vibrational energy (Hartree): 0.132962
Internal energy at 0 K (Hartree): -455.165925
Internal energy at 298.15 K (Hartree): -455.155931
Enthalpy at 298.15 K (Hartree): -455.154987
Free energy at 298.15 K (Hartree): -455.201465
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1652.231824509
Atomization energy at 298.15 K (kcal/mol): -1661.069033756
Atomization enthalpy at 298.15 K (kcal/mol): -1670.551949764
Atomization free energy at 298.15 K (kcal/mol): -1537.777320454