Molecule SMILES: Cc1ncnc(n1)O
Rotational constants A, B, C (GHz): 4.05907, 1.99375, 1.34812
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 852.0217
Zero-point vibrational energy (Hartree): 0.097567
Internal energy at 0 K (Hartree): -394.858142
Internal energy at 298.15 K (Hartree): -394.851372
Enthalpy at 298.15 K (Hartree): -394.850428
Free energy at 298.15 K (Hartree): -394.890202
Heat capacity at 298.15 K (cal/mol K): 24.083
Atomization energy at 0 K (kcal/mol): -1351.357574243
Atomization energy at 298.15 K (kcal/mol): -1358.6630340211
Atomization enthalpy at 298.15 K (kcal/mol): -1365.774593518
Atomization free energy at 298.15 K (kcal/mol): -1263.850816684