Molecule SMILES: N#CC12CNCC1O2
Rotational constants A, B, C (GHz): 4.43593, 1.68699, 1.43893
Dipole moment mu (Debye): 3.7332
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 854.2536
Zero-point vibrational energy (Hartree): 0.108858
Internal energy at 0 K (Hartree): -378.702999
Internal energy at 298.15 K (Hartree): -378.696177
Enthalpy at 298.15 K (Hartree): -378.695233
Free energy at 298.15 K (Hartree): -378.734344
Heat capacity at 298.15 K (cal/mol K): 25.014
Atomization energy at 0 K (kcal/mol): -1402.6081168
Atomization energy at 298.15 K (kcal/mol): -1410.770126363
Atomization enthalpy at 298.15 K (kcal/mol): -1418.474681865
Atomization free energy at 298.15 K (kcal/mol): -1308.275316339