Molecule SMILES: N#CC12CNCCC1O2
Rotational constants A, B, C (GHz): 3.29949, 1.33231, 1.09989
Dipole moment mu (Debye): 4.2099
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1102.6289
Zero-point vibrational energy (Hartree): 0.138226
Internal energy at 0 K (Hartree): -418.002056
Internal energy at 298.15 K (Hartree): -417.994394
Enthalpy at 298.15 K (Hartree): -417.99345
Free energy at 298.15 K (Hartree): -418.034187
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1686.078404951
Atomization energy at 298.15 K (kcal/mol): -1696.379592695
Atomization enthalpy at 298.15 K (kcal/mol): -1705.862508703
Atomization free energy at 298.15 K (kcal/mol): -1569.740746387