Molecule SMILES: COCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.07684, 0.95102, 0.87132
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1396.9446
Zero-point vibrational energy (Hartree): 0.170321
Internal energy at 0 K (Hartree): -403.028587
Internal energy at 298.15 K (Hartree): -403.020065
Enthalpy at 298.15 K (Hartree): -403.019121
Free energy at 298.15 K (Hartree): -403.062242
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1850.9883976601
Atomization energy at 298.15 K (kcal/mol): -1863.416213405
Atomization enthalpy at 298.15 K (kcal/mol): -1874.678117428
Atomization free energy at 298.15 K (kcal/mol): -1715.8587270731