Molecule SMILES: N#CC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.55876, 1.58238, 1.30293
Dipole moment mu (Debye): 4.9301
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1038.6024
Zero-point vibrational energy (Hartree): 0.149295
Internal energy at 0 K (Hartree): -401.960089
Internal energy at 298.15 K (Hartree): -401.952338
Enthalpy at 298.15 K (Hartree): -401.951394
Free energy at 298.15 K (Hartree): -401.992693
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1808.347906092
Atomization energy at 298.15 K (kcal/mol): -1819.4824257881
Atomization enthalpy at 298.15 K (kcal/mol): -1829.558337801
Atomization free energy at 298.15 K (kcal/mol): -1685.929685318