Molecule SMILES: CC(C)c1coc(n1)O
Rotational constants A, B, C (GHz): 3.91043, 1.02814, 0.86199
Dipole moment mu (Debye): 2.3928
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1346.7358
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -439.130752
Internal energy at 298.15 K (Hartree): -439.121874
Enthalpy at 298.15 K (Hartree): -439.12093
Free energy at 298.15 K (Hartree): -439.164473
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1778.7646217961
Atomization energy at 298.15 K (kcal/mol): -1789.19131134
Atomization enthalpy at 298.15 K (kcal/mol): -1799.267223353
Atomization free energy at 298.15 K (kcal/mol): -1656.791304903