Molecule SMILES: Cc1c(cnn1C)OC
Rotational constants A, B, C (GHz): 3.21799, 1.24421, 0.91276
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1292.7808
Zero-point vibrational energy (Hartree): 0.158766
Internal energy at 0 K (Hartree): -419.221129
Internal energy at 298.15 K (Hartree): -419.211374
Enthalpy at 298.15 K (Hartree): -419.210429
Free energy at 298.15 K (Hartree): -419.256371
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1823.2060641941
Atomization energy at 298.15 K (kcal/mol): -1833.970981089
Atomization enthalpy at 298.15 K (kcal/mol): -1844.639261598
Atomization free energy at 298.15 K (kcal/mol): -1695.449624357