Molecule SMILES: CC(C)(CO)OC=NC
Rotational constants A, B, C (GHz): 3.96607, 0.73099, 0.71967
Dipole moment mu (Debye): 2.1781
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1700.5696
Zero-point vibrational energy (Hartree): 0.189612
Internal energy at 0 K (Hartree): -441.48171
Internal energy at 298.15 K (Hartree): -441.470198
Enthalpy at 298.15 K (Hartree): -441.469253
Free energy at 298.15 K (Hartree): -441.518586
Heat capacity at 298.15 K (cal/mol K): 40.654
Atomization energy at 0 K (kcal/mol): -1998.3086855901
Atomization energy at 298.15 K (kcal/mol): -2010.636727404
Atomization enthalpy at 298.15 K (kcal/mol): -2023.083995928
Atomization free energy at 298.15 K (kcal/mol): -1851.573236048