Molecule SMILES: Cc1c(oc(n1)C)C
Rotational constants A, B, C (GHz): 3.42617, 1.79983, 1.20649
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1016.8696
Zero-point vibrational energy (Hartree): 0.141139
Internal energy at 0 K (Hartree): -363.925802
Internal energy at 298.15 K (Hartree): -363.917209
Enthalpy at 298.15 K (Hartree): -363.916264
Free energy at 298.15 K (Hartree): -363.958937
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1690.680555957
Atomization energy at 298.15 K (kcal/mol): -1700.3975328221
Atomization enthalpy at 298.15 K (kcal/mol): -1709.88044883
Atomization free energy at 298.15 K (kcal/mol): -1577.722660867