Molecule SMILES: CC12CN3C1COCC23
Rotational constants A, B, C (GHz): 2.69695, 1.62585, 1.52625
Dipole moment mu (Debye): 2.6226
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 998.9876
Zero-point vibrational energy (Hartree): 0.17281
Internal energy at 0 K (Hartree): -403.07941
Internal energy at 298.15 K (Hartree): -403.071758
Enthalpy at 298.15 K (Hartree): -403.070814
Free energy at 298.15 K (Hartree): -403.111398
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1882.880287567
Atomization energy at 298.15 K (kcal/mol): -1895.854036142
Atomization enthalpy at 298.15 K (kcal/mol): -1907.115940165
Atomization free energy at 298.15 K (kcal/mol): -1746.704559477