Molecule SMILES: Cc1coc(n1)C(C)C
Rotational constants A, B, C (GHz): 3.91221, 0.9603, 0.93236
Dipole moment mu (Debye): 1.0425
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1399.4128
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -403.20503
Internal energy at 298.15 K (Hartree): -403.195495
Enthalpy at 298.15 K (Hartree): -403.194551
Free energy at 298.15 K (Hartree): -403.239935
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1961.7079681471
Atomization energy at 298.15 K (kcal/mol): -1973.5001172751
Atomization enthalpy at 298.15 K (kcal/mol): -1984.762021298
Atomization free energy at 298.15 K (kcal/mol): -1827.36268381