Molecule SMILES: C1OC23CN4CC2CC134
Rotational constants A, B, C (GHz): 3.1312, 2.13173, 1.77959
Dipole moment mu (Debye): 0.8536
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 830.8906
Zero-point vibrational energy (Hartree): 0.150791
Internal energy at 0 K (Hartree): -401.804362
Internal energy at 298.15 K (Hartree): -401.798399
Enthalpy at 298.15 K (Hartree): -401.797455
Free energy at 298.15 K (Hartree): -401.834145
Heat capacity at 298.15 K (cal/mol K): 26.386
Atomization energy at 0 K (kcal/mol): -1710.627812049
Atomization energy at 298.15 K (kcal/mol): -1722.8843178371
Atomization enthalpy at 298.15 K (kcal/mol): -1732.96022985
Atomization free energy at 298.15 K (kcal/mol): -1586.439388386