Molecule SMILES: CCC(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.35742, 1.22926, 0.81606
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1378.0517
Zero-point vibrational energy (Hartree): 0.147499
Internal energy at 0 K (Hartree): -435.296499
Internal energy at 298.15 K (Hartree): -435.287045
Enthalpy at 298.15 K (Hartree): -435.286101
Free energy at 298.15 K (Hartree): -435.331615
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1721.89724618
Atomization energy at 298.15 K (kcal/mol): -1731.961863031
Atomization enthalpy at 298.15 K (kcal/mol): -1742.037775044
Atomization free energy at 298.15 K (kcal/mol): -1600.439114176