Molecule SMILES: C1C2OC3CN(C3)C12
Rotational constants A, B, C (GHz): 3.67249, 2.52839, 2.12531
Dipole moment mu (Debye): 0.2638
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 713.7488
Zero-point vibrational energy (Hartree): 0.145201
Internal energy at 0 K (Hartree): -363.793512
Internal energy at 298.15 K (Hartree): -363.787781
Enthalpy at 298.15 K (Hartree): -363.786836
Free energy at 298.15 K (Hartree): -363.822872
Heat capacity at 298.15 K (cal/mol K): 24.569
Atomization energy at 0 K (kcal/mol): -1607.6673903471
Atomization energy at 298.15 K (kcal/mol): -1619.18029797
Atomization enthalpy at 298.15 K (kcal/mol): -1628.663213978
Atomization free energy at 298.15 K (kcal/mol): -1492.340648782