Molecule SMILES: C1C2OC3CN4C2C4C13
Rotational constants A, B, C (GHz): 2.86229, 2.34861, 2.02972
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 788.5993
Zero-point vibrational energy (Hartree): 0.153072
Internal energy at 0 K (Hartree): -401.932099
Internal energy at 298.15 K (Hartree): -401.926712
Enthalpy at 298.15 K (Hartree): -401.925768
Free energy at 298.15 K (Hartree): -401.961461
Heat capacity at 298.15 K (cal/mol K): 24.438
Atomization energy at 0 K (kcal/mol): -1790.783929182
Atomization energy at 298.15 K (kcal/mol): -1803.401880154
Atomization enthalpy at 298.15 K (kcal/mol): -1813.477792167
Atomization free energy at 298.15 K (kcal/mol): -1666.33132423