Molecule SMILES: CC(=NC)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.23315, 1.2908, 0.88876
Dipole moment mu (Debye): 2.8302
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1322.9266
Zero-point vibrational energy (Hartree): 0.145576
Internal energy at 0 K (Hartree): -435.293169
Internal energy at 298.15 K (Hartree): -435.283067
Enthalpy at 298.15 K (Hartree): -435.282123
Free energy at 298.15 K (Hartree): -435.328869
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -1719.80764121
Atomization energy at 298.15 K (kcal/mol): -1729.465632229
Atomization enthalpy at 298.15 K (kcal/mol): -1739.541544242
Atomization free energy at 298.15 K (kcal/mol): -1598.715974462