Molecule SMILES: CCC1OC11CN(C)C1
Rotational constants A, B, C (GHz): 4.77547, 0.80988, 0.76498
Dipole moment mu (Debye): 2.3023
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1606.2481
Zero-point vibrational energy (Hartree): 0.192288
Internal energy at 0 K (Hartree): -404.306624
Internal energy at 298.15 K (Hartree): -404.296866
Enthalpy at 298.15 K (Hartree): -404.295922
Free energy at 298.15 K (Hartree): -404.341536
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2025.1164975791
Atomization energy at 298.15 K (kcal/mol): -2038.5458176881
Atomization enthalpy at 298.15 K (kcal/mol): -2050.993713721
Atomization free energy at 298.15 K (kcal/mol): -1877.4046440331