Molecule SMILES: CCNC1=NOC(=N)N1
Rotational constants A, B, C (GHz): 6.47157, 0.80157, 0.72145
Dipole moment mu (Debye): 4.8959
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1546.1311
Zero-point vibrational energy (Hartree): 0.136455
Internal energy at 0 K (Hartree): -451.321309
Internal energy at 298.15 K (Hartree): -451.312412
Enthalpy at 298.15 K (Hartree): -451.311468
Free energy at 298.15 K (Hartree): -451.355431
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1588.861573126
Atomization energy at 298.15 K (kcal/mol): -1598.386532237
Atomization enthalpy at 298.15 K (kcal/mol): -1607.869448245
Atomization free energy at 298.15 K (kcal/mol): -1473.157071143