Molecule SMILES: C1N2CC11CC3OC3C21
Rotational constants A, B, C (GHz): 3.56796, 1.70889, 1.53667
Dipole moment mu (Debye): 2.734
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 906.4726
Zero-point vibrational energy (Hartree): 0.150444
Internal energy at 0 K (Hartree): -401.827017
Internal energy at 298.15 K (Hartree): -401.820849
Enthalpy at 298.15 K (Hartree): -401.819905
Free energy at 298.15 K (Hartree): -401.857128
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1724.8440284441
Atomization energy at 298.15 K (kcal/mol): -1736.9718948871
Atomization enthalpy at 298.15 K (kcal/mol): -1747.0478069
Atomization free energy at 298.15 K (kcal/mol): -1600.861427733