Molecule SMILES: C1OC23C4CC2N(C4)C13
Rotational constants A, B, C (GHz): 3.39829, 1.90018, 1.63072
Dipole moment mu (Debye): 0.6904
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 871.6475
Zero-point vibrational energy (Hartree): 0.150585
Internal energy at 0 K (Hartree): -401.817109
Internal energy at 298.15 K (Hartree): -401.811109
Enthalpy at 298.15 K (Hartree): -401.810165
Free energy at 298.15 K (Hartree): -401.847011
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1718.6266692721
Atomization energy at 298.15 K (kcal/mol): -1730.8599572271
Atomization enthalpy at 298.15 K (kcal/mol): -1740.93586924
Atomization free energy at 298.15 K (kcal/mol): -1594.51291918