Molecule SMILES: C1C2N1CCC21COC1
Rotational constants A, B, C (GHz): 3.46812, 1.31899, 1.19943
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1099.1955
Zero-point vibrational energy (Hartree): 0.173213
Internal energy at 0 K (Hartree): -403.104907
Internal energy at 298.15 K (Hartree): -403.097295
Enthalpy at 298.15 K (Hartree): -403.096351
Free energy at 298.15 K (Hartree): -403.137506
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1898.8798845401
Atomization energy at 298.15 K (kcal/mol): -1911.878733475
Atomization enthalpy at 298.15 K (kcal/mol): -1923.140637498
Atomization free energy at 298.15 K (kcal/mol): -1763.087564449