Molecule SMILES: CN=C1C=NON=N1
Rotational constants A, B, C (GHz): 5.2983, 1.63738, 1.26051
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 890.2738
Zero-point vibrational energy (Hartree): 0.081646
Internal energy at 0 K (Hartree): -410.734461
Internal energy at 298.15 K (Hartree): -410.727263
Enthalpy at 298.15 K (Hartree): -410.726319
Free energy at 298.15 K (Hartree): -410.766679
Heat capacity at 298.15 K (cal/mol K): 25.079
Atomization energy at 0 K (kcal/mol): -1125.14246227
Atomization energy at 298.15 K (kcal/mol): -1131.290167943
Atomization enthalpy at 298.15 K (kcal/mol): -1137.808731435
Atomization free energy at 298.15 K (kcal/mol): -1044.1122251