Molecule SMILES: CC(C)C1OC(=N)C1C
Rotational constants A, B, C (GHz): 2.63909, 1.20381, 0.91089
Dipole moment mu (Debye): 2.7381
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1358.0334
Zero-point vibrational energy (Hartree): 0.192892
Internal energy at 0 K (Hartree): -404.365838
Internal energy at 298.15 K (Hartree): -404.355786
Enthalpy at 298.15 K (Hartree): -404.354842
Free energy at 298.15 K (Hartree): -404.400813
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -2062.2738155051
Atomization energy at 298.15 K (kcal/mol): -2075.5186479681
Atomization enthalpy at 298.15 K (kcal/mol): -2087.966544001
Atomization free energy at 298.15 K (kcal/mol): -1914.6014950261