Molecule SMILES: CC1(C)COCOC1=N
Rotational constants A, B, C (GHz): 2.21525, 1.74523, 1.27046
Dipole moment mu (Debye): 1.693
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1076.1778
Zero-point vibrational energy (Hartree): 0.171331
Internal energy at 0 K (Hartree): -440.304248
Internal energy at 298.15 K (Hartree): -440.295394
Enthalpy at 298.15 K (Hartree): -440.29445
Free energy at 298.15 K (Hartree): -440.337417
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1887.292303346
Atomization energy at 298.15 K (kcal/mol): -1899.511158594
Atomization enthalpy at 298.15 K (kcal/mol): -1910.773062617
Atomization free energy at 298.15 K (kcal/mol): -1751.601639713