Molecule SMILES: CCN(C=O)C(=N)C
Rotational constants A, B, C (GHz): 2.57403, 1.88956, 1.19183
Dipole moment mu (Debye): 1.2138
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1035.5844
Zero-point vibrational energy (Hartree): 0.15321
Internal energy at 0 K (Hartree): -381.160651
Internal energy at 298.15 K (Hartree): -381.151708
Enthalpy at 298.15 K (Hartree): -381.150764
Free energy at 298.15 K (Hartree): -381.194466
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1689.10362584
Atomization energy at 298.15 K (kcal/mol): -1699.48889979
Atomization enthalpy at 298.15 K (kcal/mol): -1709.565439312
Atomization free energy at 298.15 K (kcal/mol): -1569.578849065