Molecule SMILES: C1C2C3C4OCC3N1C24
Rotational constants A, B, C (GHz): 3.67949, 1.95337, 1.70804
Dipole moment mu (Debye): 2.1173
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 838.1928
Zero-point vibrational energy (Hartree): 0.152295
Internal energy at 0 K (Hartree): -401.893923
Internal energy at 298.15 K (Hartree): -401.888282
Enthalpy at 298.15 K (Hartree): -401.887338
Free energy at 298.15 K (Hartree): -401.923611
Heat capacity at 298.15 K (cal/mol K): 24.79
Atomization energy at 0 K (kcal/mol): -1766.828145598
Atomization energy at 298.15 K (kcal/mol): -1779.286709284
Atomization enthalpy at 298.15 K (kcal/mol): -1789.362621297
Atomization free energy at 298.15 K (kcal/mol): -1642.58010858