Molecule SMILES: CC(C)n1cc(nc1)O
Rotational constants A, B, C (GHz): 4.05201, 0.98713, 0.88662
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1355.9876
Zero-point vibrational energy (Hartree): 0.159786
Internal energy at 0 K (Hartree): -419.253283
Internal energy at 298.15 K (Hartree): -419.244249
Enthalpy at 298.15 K (Hartree): -419.243304
Free energy at 298.15 K (Hartree): -419.287799
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1843.38298858
Atomization energy at 298.15 K (kcal/mol): -1854.6003394641
Atomization enthalpy at 298.15 K (kcal/mol): -1865.268619973
Atomization free energy at 298.15 K (kcal/mol): -1715.170977209