Molecule SMILES: CC(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.22644, 1.73432, 1.15692
Dipole moment mu (Debye): 6.0345
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 975.0861
Zero-point vibrational energy (Hartree): 0.105308
Internal energy at 0 K (Hartree): -415.896473
Internal energy at 298.15 K (Hartree): -415.888126
Enthalpy at 298.15 K (Hartree): -415.887182
Free energy at 298.15 K (Hartree): -415.9299
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1387.338940303
Atomization energy at 298.15 K (kcal/mol): -1394.543371132
Atomization enthalpy at 298.15 K (kcal/mol): -1402.247926634
Atomization free energy at 298.15 K (kcal/mol): -1294.056589908