Molecule SMILES: N#CC12CC3NC3C1O2
Rotational constants A, B, C (GHz): 4.37088, 1.29657, 1.15797
Dipole moment mu (Debye): 5.2934
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1029.8114
Zero-point vibrational energy (Hartree): 0.114074
Internal energy at 0 K (Hartree): -416.772378
Internal energy at 298.15 K (Hartree): -416.765465
Enthalpy at 298.15 K (Hartree): -416.764521
Free energy at 298.15 K (Hartree): -416.803666
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1542.296012763
Atomization energy at 298.15 K (kcal/mol): -1551.29009926
Atomization enthalpy at 298.15 K (kcal/mol): -1559.587023258
Atomization free energy at 298.15 K (kcal/mol): -1438.800325884