Molecule SMILES: N#CC1CC2C=CCC12
Rotational constants A, B, C (GHz): 2.55782, 1.63819, 1.33251
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1017.0724
Zero-point vibrational energy (Hartree): 0.150236
Internal energy at 0 K (Hartree): -364.831784
Internal energy at 298.15 K (Hartree): -364.824345
Enthalpy at 298.15 K (Hartree): -364.8234
Free energy at 298.15 K (Hartree): -364.864205
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1864.51121661
Atomization energy at 298.15 K (kcal/mol): -1875.842146623
Atomization enthalpy at 298.15 K (kcal/mol): -1885.917431127
Atomization free energy at 298.15 K (kcal/mol): -1742.2341853611