Molecule SMILES: CCC1OC11CN2CC12
Rotational constants A, B, C (GHz): 4.51768, 0.93522, 0.92124
Dipole moment mu (Debye): 2.5334
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1374.6041
Zero-point vibrational energy (Hartree): 0.170105
Internal energy at 0 K (Hartree): -403.082649
Internal energy at 298.15 K (Hartree): -403.074028
Enthalpy at 298.15 K (Hartree): -403.073084
Free energy at 298.15 K (Hartree): -403.116252
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1884.9127892181
Atomization energy at 298.15 K (kcal/mol): -1897.278481572
Atomization enthalpy at 298.15 K (kcal/mol): -1908.540385595
Atomization free energy at 298.15 K (kcal/mol): -1749.750488163