Molecule SMILES: N#CC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.50193, 1.57459, 1.33921
Dipole moment mu (Debye): 3.8723
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 939.2317
Zero-point vibrational energy (Hartree): 0.114321
Internal energy at 0 K (Hartree): -416.761755
Internal energy at 298.15 K (Hartree): -416.755083
Enthalpy at 298.15 K (Hartree): -416.754139
Free energy at 298.15 K (Hartree): -416.792753
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1535.629984656
Atomization energy at 298.15 K (kcal/mol): -1544.7753008221
Atomization enthalpy at 298.15 K (kcal/mol): -1553.07222482
Atomization free energy at 298.15 K (kcal/mol): -1431.952320167