Molecule SMILES: CC(=N)OCC1CCC1
Rotational constants A, B, C (GHz): 4.48761, 0.71582, 0.65271
Dipole moment mu (Debye): 2.4624
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1779.4739
Zero-point vibrational energy (Hartree): 0.1937
Internal energy at 0 K (Hartree): -404.351096
Internal energy at 298.15 K (Hartree): -404.341225
Enthalpy at 298.15 K (Hartree): -404.340281
Free energy at 298.15 K (Hartree): -404.387154
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -2053.023077827
Atomization energy at 298.15 K (kcal/mol): -2066.381489419
Atomization enthalpy at 298.15 K (kcal/mol): -2078.829385452
Atomization free energy at 298.15 K (kcal/mol): -1906.030349595