Molecule SMILES: CCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 6.39212, 1.39227, 1.3787
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 949.0938
Zero-point vibrational energy (Hartree): 0.141268
Internal energy at 0 K (Hartree): -363.735719
Internal energy at 298.15 K (Hartree): -363.72881
Enthalpy at 298.15 K (Hartree): -363.727866
Free energy at 298.15 K (Hartree): -363.766881
Heat capacity at 298.15 K (cal/mol K): 26.824
Atomization energy at 0 K (kcal/mol): -1571.40176271
Atomization energy at 298.15 K (kcal/mol): -1582.1754647311
Atomization enthalpy at 298.15 K (kcal/mol): -1591.659008248
Atomization free energy at 298.15 K (kcal/mol): -1457.205792363