Molecule SMILES: N=CN1C(=N)CNC1=O
Rotational constants A, B, C (GHz): 2.36148, 1.81788, 1.0381
Dipole moment mu (Debye): 2.7397
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1076.4857
Zero-point vibrational energy (Hartree): 0.114381
Internal energy at 0 K (Hartree): -450.178054
Internal energy at 298.15 K (Hartree): -450.169919
Enthalpy at 298.15 K (Hartree): -450.168975
Free energy at 298.15 K (Hartree): -450.211399
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1499.310391245
Atomization energy at 298.15 K (kcal/mol): -1507.536406726
Atomization enthalpy at 298.15 K (kcal/mol): -1515.833330724
Atomization free energy at 298.15 K (kcal/mol): -1396.489276541