Molecule SMILES: CN1C2C3(C)OC2(C)C13
Rotational constants A, B, C (GHz): 2.35342, 1.82721, 1.19239
Dipole moment mu (Debye): 1.2674
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1103.7994
Zero-point vibrational energy (Hartree): 0.167898
Internal energy at 0 K (Hartree): -403.046234
Internal energy at 298.15 K (Hartree): -403.037312
Enthalpy at 298.15 K (Hartree): -403.036368
Free energy at 298.15 K (Hartree): -403.07909
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1862.0620489831
Atomization energy at 298.15 K (kcal/mol): -1874.238861128
Atomization enthalpy at 298.15 K (kcal/mol): -1885.500765151
Atomization free energy at 298.15 K (kcal/mol): -1726.430998705