Molecule SMILES: Cc1nc(nn1C)OC
Rotational constants A, B, C (GHz): 3.49519, 1.18126, 0.89782
Dipole moment mu (Debye): 3.4287
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1304.0516
Zero-point vibrational energy (Hartree): 0.147558
Internal energy at 0 K (Hartree): -435.298754
Internal energy at 298.15 K (Hartree): -435.289217
Enthalpy at 298.15 K (Hartree): -435.288273
Free energy at 298.15 K (Hartree): -435.333863
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1723.312278975
Atomization energy at 298.15 K (kcal/mol): -1733.3248125791
Atomization enthalpy at 298.15 K (kcal/mol): -1743.400724592
Atomization free energy at 298.15 K (kcal/mol): -1601.849754408