Molecule SMILES: CC12CNCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.58288, 1.61799, 1.17812
Dipole moment mu (Debye): 4.3821
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1059.8365
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -418.004968
Internal energy at 298.15 K (Hartree): -417.996698
Enthalpy at 298.15 K (Hartree): -417.995754
Free energy at 298.15 K (Hartree): -418.037546
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1687.9057111591
Atomization energy at 298.15 K (kcal/mol): -1697.825373431
Atomization enthalpy at 298.15 K (kcal/mol): -1707.308289439
Atomization free energy at 298.15 K (kcal/mol): -1571.8485491181