Molecule SMILES: CC(=NC)NC=O
Rotational constants A, B, C (GHz): 7.13815, 1.51205, 1.26707
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 918.5395
Zero-point vibrational energy (Hartree): 0.123886
Internal energy at 0 K (Hartree): -341.869641
Internal energy at 298.15 K (Hartree): -341.861452
Enthalpy at 298.15 K (Hartree): -341.860508
Free energy at 298.15 K (Hartree): -341.902708
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1410.682902612
Atomization energy at 298.15 K (kcal/mol): -1418.875032607
Atomization enthalpy at 298.15 K (kcal/mol): -1427.173211623
Atomization free energy at 298.15 K (kcal/mol): -1313.186829282