Molecule SMILES: C1OC23CN(CCC2)C13
Rotational constants A, B, C (GHz): 2.83179, 1.74088, 1.54215
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 958.6771
Zero-point vibrational energy (Hartree): 0.173224
Internal energy at 0 K (Hartree): -403.004176
Internal energy at 298.15 K (Hartree): -402.997159
Enthalpy at 298.15 K (Hartree): -402.996214
Free energy at 298.15 K (Hartree): -403.03507
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1835.670275461
Atomization energy at 298.15 K (kcal/mol): -1849.0424922511
Atomization enthalpy at 298.15 K (kcal/mol): -1860.303768765
Atomization free energy at 298.15 K (kcal/mol): -1698.8080525251