Molecule SMILES: CC(C)(c1cnc[nH]1)O
Rotational constants A, B, C (GHz): 3.2037, 1.21265, 1.07812
Dipole moment mu (Debye): 2.5822
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1186.7511
Zero-point vibrational energy (Hartree): 0.159557
Internal energy at 0 K (Hartree): -419.253411
Internal energy at 298.15 K (Hartree): -419.244439
Enthalpy at 298.15 K (Hartree): -419.243494
Free energy at 298.15 K (Hartree): -419.286992
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1843.4633097321
Atomization energy at 298.15 K (kcal/mol): -1854.719566174
Atomization enthalpy at 298.15 K (kcal/mol): -1865.387846683
Atomization free energy at 298.15 K (kcal/mol): -1714.664577446