Molecule SMILES: CC(C)COC(=NC)C
Rotational constants A, B, C (GHz): 3.33255, 0.74138, 0.64629
Dipole moment mu (Debye): 0.9311
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1867.4952
Zero-point vibrational energy (Hartree): 0.21347
Internal energy at 0 K (Hartree): -405.569396
Internal energy at 298.15 K (Hartree): -405.557387
Enthalpy at 298.15 K (Hartree): -405.556443
Free energy at 298.15 K (Hartree): -405.609378
Heat capacity at 298.15 K (cal/mol K): 41.346
Atomization energy at 0 K (kcal/mol): -2189.665672613
Atomization energy at 298.15 K (kcal/mol): -2203.459575451
Atomization enthalpy at 298.15 K (kcal/mol): -2217.093463494
Atomization free energy at 298.15 K (kcal/mol): -2031.764327925