Molecule SMILES: CC12C3OC3C3C1CN23
Rotational constants A, B, C (GHz): 2.92628, 2.03961, 1.51255
Dipole moment mu (Debye): 0.7295
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 903.7011
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -401.850691
Internal energy at 298.15 K (Hartree): -401.843977
Enthalpy at 298.15 K (Hartree): -401.843033
Free energy at 298.15 K (Hartree): -401.881329
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1739.6996765101
Atomization energy at 298.15 K (kcal/mol): -1751.484923039
Atomization enthalpy at 298.15 K (kcal/mol): -1761.560835052
Atomization free energy at 298.15 K (kcal/mol): -1616.047773042