Molecule SMILES: CCNC(=N)C(=O)C
Rotational constants A, B, C (GHz): 4.28973, 1.13866, 0.91569
Dipole moment mu (Debye): 0.4708
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1277.9201
Zero-point vibrational energy (Hartree): 0.152016
Internal energy at 0 K (Hartree): -381.154028
Internal energy at 298.15 K (Hartree): -381.14435
Enthalpy at 298.15 K (Hartree): -381.143405
Free energy at 298.15 K (Hartree): -381.189652
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1684.947633733
Atomization energy at 298.15 K (kcal/mol): -1694.871688568
Atomization enthalpy at 298.15 K (kcal/mol): -1704.947600581
Atomization free energy at 298.15 K (kcal/mol): -1566.558020739