Molecule SMILES: CC(C)C1(C)COC1=N
Rotational constants A, B, C (GHz): 2.06399, 1.41528, 1.36542
Dipole moment mu (Debye): 2.3368
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1160.3088
Zero-point vibrational energy (Hartree): 0.193156
Internal energy at 0 K (Hartree): -404.358985
Internal energy at 298.15 K (Hartree): -404.349108
Enthalpy at 298.15 K (Hartree): -404.348164
Free energy at 298.15 K (Hartree): -404.393381
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -2057.9734963281
Atomization energy at 298.15 K (kcal/mol): -2071.3281428661
Atomization enthalpy at 298.15 K (kcal/mol): -2083.776038899
Atomization free energy at 298.15 K (kcal/mol): -1909.937848138