Molecule SMILES: CN=c1c(=O)ocno1
Rotational constants A, B, C (GHz): 2.71132, 1.63989, 1.02842
Dipole moment mu (Debye): 2.2089
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1070.9316
Zero-point vibrational energy (Hartree): 0.087428
Internal energy at 0 K (Hartree): -489.863431
Internal energy at 298.15 K (Hartree): -489.855322
Enthalpy at 298.15 K (Hartree): -489.854378
Free energy at 298.15 K (Hartree): -489.897959
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1326.423504128
Atomization energy at 298.15 K (kcal/mol): -1332.888729355
Atomization enthalpy at 298.15 K (kcal/mol): -1339.999661343
Atomization free energy at 298.15 K (kcal/mol): -1237.819860837