Molecule SMILES: C1C2C3OCC3=CCN12
Rotational constants A, B, C (GHz): 3.08566, 1.72783, 1.30936
Dipole moment mu (Debye): 1.672
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 981.653
Zero-point vibrational energy (Hartree): 0.150055
Internal energy at 0 K (Hartree): -401.892632
Internal energy at 298.15 K (Hartree): -401.885701
Enthalpy at 298.15 K (Hartree): -401.884757
Free energy at 298.15 K (Hartree): -401.923774
Heat capacity at 298.15 K (cal/mol K): 28.024
Atomization energy at 0 K (kcal/mol): -1766.0180314791
Atomization energy at 298.15 K (kcal/mol): -1777.667108555
Atomization enthalpy at 298.15 K (kcal/mol): -1787.743020568
Atomization free energy at 298.15 K (kcal/mol): -1642.682392547