Molecule SMILES: CNc1cnon1
Rotational constants A, B, C (GHz): 7.80865, 2.00613, 1.62704
Dipole moment mu (Debye): 4.7042
Isotropic polarizability alpha (Bohr^3): 52.4
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 717.2979
Zero-point vibrational energy (Hartree): 0.091011
Internal energy at 0 K (Hartree): -356.645883
Internal energy at 298.15 K (Hartree): -356.639597
Enthalpy at 298.15 K (Hartree): -356.638653
Free energy at 298.15 K (Hartree): -356.676371
Heat capacity at 298.15 K (cal/mol K): 21.898
Atomization energy at 0 K (kcal/mol): -1122.01119236
Atomization energy at 298.15 K (kcal/mol): -1128.731186241
Atomization enthalpy at 298.15 K (kcal/mol): -1135.250377242
Atomization free energy at 298.15 K (kcal/mol): -1042.645109058