Molecule SMILES: CCNC(=O)NC=N
Rotational constants A, B, C (GHz): 6.40545, 0.89896, 0.85465
Dipole moment mu (Debye): 2.8605
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1367.143
Zero-point vibrational energy (Hartree): 0.142313
Internal energy at 0 K (Hartree): -397.231709
Internal energy at 298.15 K (Hartree): -397.222468
Enthalpy at 298.15 K (Hartree): -397.221524
Free energy at 298.15 K (Hartree): -397.266695
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1585.0889890181
Atomization energy at 298.15 K (kcal/mol): -1594.398085033
Atomization enthalpy at 298.15 K (kcal/mol): -1603.88162855
Atomization free energy at 298.15 K (kcal/mol): -1472.676399249