Molecule SMILES: Cc1[nH]nc(n1)OC
Rotational constants A, B, C (GHz): 6.99861, 1.33355, 1.13603
Dipole moment mu (Debye): 3.1055
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1032.6683
Zero-point vibrational energy (Hartree): 0.119843
Internal energy at 0 K (Hartree): -396.010361
Internal energy at 298.15 K (Hartree): -396.002437
Enthalpy at 298.15 K (Hartree): -396.001493
Free energy at 298.15 K (Hartree): -396.043517
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1446.5337468
Atomization energy at 298.15 K (kcal/mol): -1454.89216668
Atomization enthalpy at 298.15 K (kcal/mol): -1463.189718187
Atomization free energy at 298.15 K (kcal/mol): -1346.343777333