Molecule SMILES: C1OC23CN4C(CC24)C13
Rotational constants A, B, C (GHz): 3.01721, 2.06019, 1.70005
Dipole moment mu (Debye): 1.4607
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 854.6231
Zero-point vibrational energy (Hartree): 0.151007
Internal energy at 0 K (Hartree): -401.841887
Internal energy at 298.15 K (Hartree): -401.835888
Enthalpy at 298.15 K (Hartree): -401.834944
Free energy at 298.15 K (Hartree): -401.87184
Heat capacity at 298.15 K (cal/mol K): 26.127
Atomization energy at 0 K (kcal/mol): -1734.175087274
Atomization energy at 298.15 K (kcal/mol): -1746.409002738
Atomization enthalpy at 298.15 K (kcal/mol): -1756.484914751
Atomization free energy at 298.15 K (kcal/mol): -1610.0933401411