Molecule SMILES: N#CC#CC1CN1
Rotational constants A, B, C (GHz): 15.08067, 1.04888, 1.04316
Dipole moment mu (Debye): 4.0364
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1044.3824
Zero-point vibrational energy (Hartree): 0.079328
Internal energy at 0 K (Hartree): -302.254301
Internal energy at 298.15 K (Hartree): -302.247775
Enthalpy at 298.15 K (Hartree): -302.246831
Free energy at 298.15 K (Hartree): -302.285122
Heat capacity at 298.15 K (cal/mol K): 22.429
Atomization energy at 0 K (kcal/mol): -1161.912607143
Atomization energy at 298.15 K (kcal/mol): -1167.594701138
Atomization enthalpy at 298.15 K (kcal/mol): -1173.520896134
Atomization free energy at 298.15 K (kcal/mol): -1090.005095815