Molecule SMILES: COC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 2.75479, 1.5669, 1.00522
Dipole moment mu (Debye): 4.0993
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0797
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1099.3829
Zero-point vibrational energy (Hartree): 0.099763
Internal energy at 0 K (Hartree): -469.948783
Internal energy at 298.15 K (Hartree): -469.940806
Enthalpy at 298.15 K (Hartree): -469.939861
Free energy at 298.15 K (Hartree): -469.981619
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1367.711713801
Atomization energy at 298.15 K (kcal/mol): -1375.14832296
Atomization enthalpy at 298.15 K (kcal/mol): -1382.851623444
Atomization free energy at 298.15 K (kcal/mol): -1271.3087611491