Molecule SMILES: COCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.19276, 0.91856, 0.8502
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1420.5787
Zero-point vibrational energy (Hartree): 0.170476
Internal energy at 0 K (Hartree): -403.02957
Internal energy at 298.15 K (Hartree): -403.021048
Enthalpy at 298.15 K (Hartree): -403.020104
Free energy at 298.15 K (Hartree): -403.063313
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1851.605239007
Atomization energy at 298.15 K (kcal/mol): -1864.033054752
Atomization enthalpy at 298.15 K (kcal/mol): -1875.294958775
Atomization free energy at 298.15 K (kcal/mol): -1716.5307892121