Molecule SMILES: CC(C)Oc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.37003, 0.97074, 0.87424
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1354.9922
Zero-point vibrational energy (Hartree): 0.148248
Internal energy at 0 K (Hartree): -435.273605
Internal energy at 298.15 K (Hartree): -435.264809
Enthalpy at 298.15 K (Hartree): -435.263865
Free energy at 298.15 K (Hartree): -435.307607
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1707.531055134
Atomization energy at 298.15 K (kcal/mol): -1718.008572907
Atomization enthalpy at 298.15 K (kcal/mol): -1728.08448492
Atomization free energy at 298.15 K (kcal/mol): -1585.373878104