Molecule SMILES: CC1(CC(=NC)O1)C
Rotational constants A, B, C (GHz): 4.37152, 1.25018, 1.2488
Dipole moment mu (Debye): 2.5284
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1104.6837
Zero-point vibrational energy (Hartree): 0.16331
Internal energy at 0 K (Hartree): -365.076901
Internal energy at 298.15 K (Hartree): -365.067843
Enthalpy at 298.15 K (Hartree): -365.066899
Free energy at 298.15 K (Hartree): -365.110543
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1785.153918434
Atomization energy at 298.15 K (kcal/mol): -1796.356209102
Atomization enthalpy at 298.15 K (kcal/mol): -1807.025744629
Atomization free energy at 298.15 K (kcal/mol): -1659.143208635