Molecule SMILES: CC(NC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.93077, 1.17291, 1.04916
Dipole moment mu (Debye): 3.8462
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1122.2785
Zero-point vibrational energy (Hartree): 0.118593
Internal energy at 0 K (Hartree): -396.036713
Internal energy at 298.15 K (Hartree): -396.027886
Enthalpy at 298.15 K (Hartree): -396.026942
Free energy at 298.15 K (Hartree): -396.070914
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1463.069863968
Atomization energy at 298.15 K (kcal/mol): -1470.861643221
Atomization enthalpy at 298.15 K (kcal/mol): -1479.159194728
Atomization free energy at 298.15 K (kcal/mol): -1363.535641406