Molecule SMILES: C1C2OCC3CCC2N13
Rotational constants A, B, C (GHz): 2.61375, 2.03696, 1.83587
Dipole moment mu (Debye): 0.1843
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 885.0759
Zero-point vibrational energy (Hartree): 0.175961
Internal energy at 0 K (Hartree): -403.125137
Internal energy at 298.15 K (Hartree): -403.118777
Enthalpy at 298.15 K (Hartree): -403.117833
Free energy at 298.15 K (Hartree): -403.155448
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1911.5743916101
Atomization energy at 298.15 K (kcal/mol): -1925.3588818131
Atomization enthalpy at 298.15 K (kcal/mol): -1936.620785836
Atomization free energy at 298.15 K (kcal/mol): -1774.346330927