Molecule SMILES: NC(C#N)C(N)C(N)=O
Rotational constants A, B, C (GHz): 2.7724, 1.0482, 0.99788
Dipole moment mu (Debye): 5.4693
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1250.172
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -451.354096
Internal energy at 298.15 K (Hartree): -451.343942
Enthalpy at 298.15 K (Hartree): -451.342998
Free energy at 298.15 K (Hartree): -451.389827
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1609.435710709
Atomization energy at 298.15 K (kcal/mol): -1618.171891007
Atomization enthalpy at 298.15 K (kcal/mol): -1627.654807015
Atomization free energy at 298.15 K (kcal/mol): -1494.740870707