Molecule SMILES: Cc1c(cn(n1)C)OC
Rotational constants A, B, C (GHz): 2.41267, 1.37936, 0.89258
Dipole moment mu (Debye): 2.9035
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1320.8765
Zero-point vibrational energy (Hartree): 0.158552
Internal energy at 0 K (Hartree): -419.22215
Internal energy at 298.15 K (Hartree): -419.212365
Enthalpy at 298.15 K (Hartree): -419.211421
Free energy at 298.15 K (Hartree): -419.257446
Heat capacity at 298.15 K (cal/mol K): 34.142
Atomization energy at 0 K (kcal/mol): -1823.846750883
Atomization energy at 298.15 K (kcal/mol): -1834.592842508
Atomization enthalpy at 298.15 K (kcal/mol): -1845.261750526
Atomization free energy at 298.15 K (kcal/mol): -1696.124196532