Molecule SMILES: CN=c1oc(no1)N
Rotational constants A, B, C (GHz): 7.09521, 1.36491, 1.15416
Dipole moment mu (Debye): 3.1029
Isotropic polarizability alpha (Bohr^3): 59.02
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 983.9802
Zero-point vibrational energy (Hartree): 0.095125
Internal energy at 0 K (Hartree): -431.902577
Internal energy at 298.15 K (Hartree): -431.894939
Enthalpy at 298.15 K (Hartree): -431.893995
Free energy at 298.15 K (Hartree): -431.9351
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1242.565083895
Atomization energy at 298.15 K (kcal/mol): -1249.325238352
Atomization enthalpy at 298.15 K (kcal/mol): -1256.436797849
Atomization free energy at 298.15 K (kcal/mol): -1155.092839331