Molecule SMILES: c1c(nco1)NC=N
Rotational constants A, B, C (GHz): 5.94199, 1.49035, 1.1915
Dipole moment mu (Debye): 1.7626
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 928.6223
Zero-point vibrational energy (Hartree): 0.098141
Internal energy at 0 K (Hartree): -394.812716
Internal energy at 298.15 K (Hartree): -394.806114
Enthalpy at 298.15 K (Hartree): -394.805169
Free energy at 298.15 K (Hartree): -394.843746
Heat capacity at 298.15 K (cal/mol K): 24.255
Atomization energy at 0 K (kcal/mol): -1322.852350409
Atomization energy at 298.15 K (kcal/mol): -1330.263231699
Atomization enthalpy at 298.15 K (kcal/mol): -1337.374163687
Atomization free energy at 298.15 K (kcal/mol): -1234.69925858