Molecule SMILES: C(C#N)NC(=N)NC=O
Rotational constants A, B, C (GHz): 2.74456, 1.02017, 0.85222
Dipole moment mu (Debye): 5.3363
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1330.6555
Zero-point vibrational energy (Hartree): 0.113164
Internal energy at 0 K (Hartree): -450.169841
Internal energy at 298.15 K (Hartree): -450.160822
Enthalpy at 298.15 K (Hartree): -450.159877
Free energy at 298.15 K (Hartree): -450.205097
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1494.156659828
Atomization energy at 298.15 K (kcal/mol): -1501.827957353
Atomization enthalpy at 298.15 K (kcal/mol): -1510.124253842
Atomization free energy at 298.15 K (kcal/mol): -1392.534714823