Molecule SMILES: OC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.2744, 1.94469, 1.75137
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 799.0306
Zero-point vibrational energy (Hartree): 0.142786
Internal energy at 0 K (Hartree): -363.693009
Internal energy at 298.15 K (Hartree): -363.686404
Enthalpy at 298.15 K (Hartree): -363.68546
Free energy at 298.15 K (Hartree): -363.723266
Heat capacity at 298.15 K (cal/mol K): 26.958
Atomization energy at 0 K (kcal/mol): -1544.6008533201
Atomization energy at 298.15 K (kcal/mol): -1555.5653180771
Atomization enthalpy at 298.15 K (kcal/mol): -1565.048861594
Atomization free energy at 298.15 K (kcal/mol): -1429.836987328