Molecule SMILES: CC(O)C(=N)N(C)C=O
Rotational constants A, B, C (GHz): 2.60754, 1.17075, 0.87572
Dipole moment mu (Debye): 2.0778
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1340.0684
Zero-point vibrational energy (Hartree): 0.157949
Internal energy at 0 K (Hartree): -456.369248
Internal energy at 298.15 K (Hartree): -456.359182
Enthalpy at 298.15 K (Hartree): -456.358237
Free energy at 298.15 K (Hartree): -456.404558
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -1779.476217002
Atomization energy at 298.15 K (kcal/mol): -1790.045351089
Atomization enthalpy at 298.15 K (kcal/mol): -1800.713631598
Atomization free energy at 298.15 K (kcal/mol): -1651.506424105