Molecule SMILES: C1C2CCOCC3C2N13
Rotational constants A, B, C (GHz): 2.59685, 1.89451, 1.38285
Dipole moment mu (Debye): 1.4302
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 984.966
Zero-point vibrational energy (Hartree): 0.17491
Internal energy at 0 K (Hartree): -403.09706
Internal energy at 298.15 K (Hartree): -403.090157
Enthalpy at 298.15 K (Hartree): -403.089212
Free energy at 298.15 K (Hartree): -403.127978
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1893.9558214171
Atomization energy at 298.15 K (kcal/mol): -1907.399574233
Atomization enthalpy at 298.15 K (kcal/mol): -1918.660850747
Atomization free energy at 298.15 K (kcal/mol): -1757.108658697