Molecule SMILES: CN=C1N=NNN=C1C
Rotational constants A, B, C (GHz): 2.53361, 1.64145, 1.00839
Dipole moment mu (Debye): 1.9211
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1139.8664
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -430.200154
Internal energy at 298.15 K (Hartree): -430.191367
Enthalpy at 298.15 K (Hartree): -430.190423
Free energy at 298.15 K (Hartree): -430.234855
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1500.90740165
Atomization energy at 298.15 K (kcal/mol): -1509.612834007
Atomization enthalpy at 298.15 K (kcal/mol): -1518.50275401
Atomization free energy at 298.15 K (kcal/mol): -1392.199625017