Molecule SMILES: CC1OC(=N)CC1(C)C
Rotational constants A, B, C (GHz): 2.32824, 1.45204, 1.13878
Dipole moment mu (Debye): 3.3225
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1198.4228
Zero-point vibrational energy (Hartree): 0.193653
Internal energy at 0 K (Hartree): -404.390748
Internal energy at 298.15 K (Hartree): -404.381287
Enthalpy at 298.15 K (Hartree): -404.380343
Free energy at 298.15 K (Hartree): -404.424305
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -2077.905064695
Atomization energy at 298.15 K (kcal/mol): -2091.520754977
Atomization enthalpy at 298.15 K (kcal/mol): -2103.96865101
Atomization free energy at 298.15 K (kcal/mol): -1929.342936454