Molecule SMILES: NC(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 4.52167, 1.20145, 0.98117
Dipole moment mu (Debye): 4.0079
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1112.4977
Zero-point vibrational energy (Hartree): 0.119309
Internal energy at 0 K (Hartree): -396.028442
Internal energy at 298.15 K (Hartree): -396.01982
Enthalpy at 298.15 K (Hartree): -396.018876
Free energy at 298.15 K (Hartree): -396.06207
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1457.879737029
Atomization energy at 298.15 K (kcal/mol): -1465.800155627
Atomization enthalpy at 298.15 K (kcal/mol): -1474.097707134
Atomization free energy at 298.15 K (kcal/mol): -1357.98595181