Molecule SMILES: N#CC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.25849, 1.49289, 1.42417
Dipole moment mu (Debye): 2.8702
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 908.5344
Zero-point vibrational energy (Hartree): 0.115115
Internal energy at 0 K (Hartree): -379.589238
Internal energy at 298.15 K (Hartree): -379.583092
Enthalpy at 298.15 K (Hartree): -379.582148
Free energy at 298.15 K (Hartree): -379.619889
Heat capacity at 298.15 K (cal/mol K): 24.698
Atomization energy at 0 K (kcal/mol): -1564.0498672661
Atomization energy at 298.15 K (kcal/mol): -1573.5258806751
Atomization enthalpy at 298.15 K (kcal/mol): -1581.822804673
Atomization free energy at 298.15 K (kcal/mol): -1460.410480826