Molecule SMILES: COCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.76803, 1.12062, 0.91838
Dipole moment mu (Debye): 2.196
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1228.4453
Zero-point vibrational energy (Hartree): 0.128448
Internal energy at 0 K (Hartree): -417.06506
Internal energy at 298.15 K (Hartree): -417.055886
Enthalpy at 298.15 K (Hartree): -417.054942
Free energy at 298.15 K (Hartree): -417.099472
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1492.7861801721
Atomization energy at 298.15 K (kcal/mol): -1501.248766546
Atomization enthalpy at 298.15 K (kcal/mol): -1510.139314058
Atomization free energy at 298.15 K (kcal/mol): -1386.75096437