Molecule SMILES: N#CC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.18897, 1.33325, 1.31918
Dipole moment mu (Debye): 3.3817
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 950.8314
Zero-point vibrational energy (Hartree): 0.114945
Internal energy at 0 K (Hartree): -379.590819
Internal energy at 298.15 K (Hartree): -379.58466
Enthalpy at 298.15 K (Hartree): -379.583716
Free energy at 298.15 K (Hartree): -379.621414
Heat capacity at 298.15 K (cal/mol K): 24.793
Atomization energy at 0 K (kcal/mol): -1565.041958995
Atomization energy at 298.15 K (kcal/mol): -1574.509814787
Atomization enthalpy at 298.15 K (kcal/mol): -1582.806738785
Atomization free energy at 298.15 K (kcal/mol): -1461.3674320511