Molecule SMILES: CCC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.35348, 1.41035, 1.01633
Dipole moment mu (Debye): 1.0864
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1262.3458
Zero-point vibrational energy (Hartree): 0.195075
Internal energy at 0 K (Hartree): -404.33261
Internal energy at 298.15 K (Hartree): -404.323542
Enthalpy at 298.15 K (Hartree): -404.322598
Free energy at 298.15 K (Hartree): -404.36725
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -2041.4229464531
Atomization energy at 298.15 K (kcal/mol): -2055.285247772
Atomization enthalpy at 298.15 K (kcal/mol): -2067.733143805
Atomization free energy at 298.15 K (kcal/mol): -1893.540410459