Molecule SMILES: CNC(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.65611, 1.26554, 0.86179
Dipole moment mu (Debye): 1.64
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1302.7539
Zero-point vibrational energy (Hartree): 0.136524
Internal energy at 0 K (Hartree): -451.374362
Internal energy at 298.15 K (Hartree): -451.364814
Enthalpy at 298.15 K (Hartree): -451.36387
Free energy at 298.15 K (Hartree): -451.410538
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1622.152808103
Atomization energy at 298.15 K (kcal/mol): -1631.269258855
Atomization enthalpy at 298.15 K (kcal/mol): -1640.752174863
Atomization free energy at 298.15 K (kcal/mol): -1507.737209606