Molecule SMILES: Cc1nc(nn1C)O
Rotational constants A, B, C (GHz): 3.80689, 1.83705, 1.25867
Dipole moment mu (Debye): 3.5389
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 932.0794
Zero-point vibrational energy (Hartree): 0.119746
Internal energy at 0 K (Hartree): -396.021362
Internal energy at 298.15 K (Hartree): -396.01343
Enthalpy at 298.15 K (Hartree): -396.012486
Free energy at 298.15 K (Hartree): -396.053951
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1453.436973309
Atomization energy at 298.15 K (kcal/mol): -1461.790373117
Atomization enthalpy at 298.15 K (kcal/mol): -1470.087924624
Atomization free energy at 298.15 K (kcal/mol): -1352.891206239