Molecule SMILES: CC1(C)COC(=N)C1
Rotational constants A, B, C (GHz): 3.76424, 1.54826, 1.46356
Dipole moment mu (Debye): 3.2021
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 963.562
Zero-point vibrational energy (Hartree): 0.165804
Internal energy at 0 K (Hartree): -365.097538
Internal energy at 298.15 K (Hartree): -365.089464
Enthalpy at 298.15 K (Hartree): -365.08852
Free energy at 298.15 K (Hartree): -365.129558
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1798.103821667
Atomization energy at 298.15 K (kcal/mol): -1809.9235811911
Atomization enthalpy at 298.15 K (kcal/mol): -1820.593116718
Atomization free energy at 298.15 K (kcal/mol): -1671.07529227