Molecule SMILES: CCNC(=NC)C=O
Rotational constants A, B, C (GHz): 4.03611, 1.11347, 0.88828
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1304.5725
Zero-point vibrational energy (Hartree): 0.151026
Internal energy at 0 K (Hartree): -381.126762
Internal energy at 298.15 K (Hartree): -381.116948
Enthalpy at 298.15 K (Hartree): -381.116004
Free energy at 298.15 K (Hartree): -381.162037
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1667.837973339
Atomization energy at 298.15 K (kcal/mol): -1677.67668695
Atomization enthalpy at 298.15 K (kcal/mol): -1687.753226472
Atomization free energy at 298.15 K (kcal/mol): -1549.229359704