Molecule SMILES: CCOC12CN3CC1C23
Rotational constants A, B, C (GHz): 4.56601, 0.99784, 0.96589
Dipole moment mu (Debye): 2.1246
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1318.84
Zero-point vibrational energy (Hartree): 0.170803
Internal energy at 0 K (Hartree): -403.058332
Internal energy at 298.15 K (Hartree): -403.050031
Enthalpy at 298.15 K (Hartree): -403.049087
Free energy at 298.15 K (Hartree): -403.091844
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1869.6536528651
Atomization energy at 298.15 K (kcal/mol): -1882.220148099
Atomization enthalpy at 298.15 K (kcal/mol): -1893.482052122
Atomization free energy at 298.15 K (kcal/mol): -1734.434248491