Molecule SMILES: CCC1(C)OC(=N)C1C
Rotational constants A, B, C (GHz): 2.31165, 1.2381, 1.12351
Dipole moment mu (Debye): 2.9065
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1274.0361
Zero-point vibrational energy (Hartree): 0.192522
Internal energy at 0 K (Hartree): -404.370872
Internal energy at 298.15 K (Hartree): -404.360769
Enthalpy at 298.15 K (Hartree): -404.359825
Free energy at 298.15 K (Hartree): -404.405612
Heat capacity at 298.15 K (cal/mol K): 37.733
Atomization energy at 0 K (kcal/mol): -2065.4326958111
Atomization energy at 298.15 K (kcal/mol): -2078.645525315
Atomization enthalpy at 298.15 K (kcal/mol): -2091.093421348
Atomization free energy at 298.15 K (kcal/mol): -1917.6129107171