Molecule SMILES: CC1(CO)C2C3CN3C12
Rotational constants A, B, C (GHz): 3.62828, 1.19585, 1.10217
Dipole moment mu (Debye): 2.6018
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1170.7179
Zero-point vibrational energy (Hartree): 0.170278
Internal energy at 0 K (Hartree): -403.037806
Internal energy at 298.15 K (Hartree): -403.029154
Enthalpy at 298.15 K (Hartree): -403.02821
Free energy at 298.15 K (Hartree): -403.070858
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1856.7734031311
Atomization energy at 298.15 K (kcal/mol): -1869.119642706
Atomization enthalpy at 298.15 K (kcal/mol): -1880.381546729
Atomization free energy at 298.15 K (kcal/mol): -1721.265344617