Molecule SMILES: CC1(C)COCC(=N)O1
Rotational constants A, B, C (GHz): 2.43505, 1.50806, 1.19229
Dipole moment mu (Debye): 3.0983
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1130.3018
Zero-point vibrational energy (Hartree): 0.170408
Internal energy at 0 K (Hartree): -440.304109
Internal energy at 298.15 K (Hartree): -440.295138
Enthalpy at 298.15 K (Hartree): -440.294194
Free energy at 298.15 K (Hartree): -440.337516
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1887.2050795951
Atomization energy at 298.15 K (kcal/mol): -1899.35051629
Atomization enthalpy at 298.15 K (kcal/mol): -1910.6124203131
Atomization free energy at 298.15 K (kcal/mol): -1751.663763104