Molecule SMILES: C(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 9.0332, 1.35275, 1.17656
Dipole moment mu (Debye): 1.1294
Isotropic polarizability alpha (Bohr^3): 58.23
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 919.8704
Zero-point vibrational energy (Hartree): 0.090171
Internal energy at 0 K (Hartree): -356.708234
Internal energy at 298.15 K (Hartree): -356.701138
Enthalpy at 298.15 K (Hartree): -356.700194
Free energy at 298.15 K (Hartree): -356.739716
Heat capacity at 298.15 K (cal/mol K): 24.141
Atomization energy at 0 K (kcal/mol): -1161.137006019
Atomization energy at 298.15 K (kcal/mol): -1167.34871761
Atomization enthalpy at 298.15 K (kcal/mol): -1173.867908611
Atomization free energy at 298.15 K (kcal/mol): -1082.394666663