Molecule SMILES: C(C=O)NC(=N)C#N
Rotational constants A, B, C (GHz): 6.5969, 0.99244, 0.91594
Dipole moment mu (Debye): 2.4288
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1172.3447
Zero-point vibrational energy (Hartree): 0.094074
Internal energy at 0 K (Hartree): -394.794891
Internal energy at 298.15 K (Hartree): -394.786394
Enthalpy at 298.15 K (Hartree): -394.78545
Free energy at 298.15 K (Hartree): -394.829016
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1311.667002484
Atomization energy at 298.15 K (kcal/mol): -1317.888754219
Atomization enthalpy at 298.15 K (kcal/mol): -1325.000313716
Atomization free energy at 298.15 K (kcal/mol): -1225.45605101