Molecule SMILES: CCC(C)(CO)OC=N
Rotational constants A, B, C (GHz): 2.33186, 1.09578, 0.93787
Dipole moment mu (Debye): 2.671
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1379.8895
Zero-point vibrational energy (Hartree): 0.191112
Internal energy at 0 K (Hartree): -441.483243
Internal energy at 298.15 K (Hartree): -441.472121
Enthalpy at 298.15 K (Hartree): -441.471177
Free energy at 298.15 K (Hartree): -441.519536
Heat capacity at 298.15 K (cal/mol K): 39.919
Atomization energy at 0 K (kcal/mol): -1999.2706568871
Atomization energy at 298.15 K (kcal/mol): -2011.8434272111
Atomization enthalpy at 298.15 K (kcal/mol): -2024.2913232441
Atomization free energy at 298.15 K (kcal/mol): -1852.1693695981