Molecule SMILES: N#CC12CCCCC1N2
Rotational constants A, B, C (GHz): 3.12061, 1.30772, 1.08651
Dipole moment mu (Debye): 5.5173
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1150.5904
Zero-point vibrational energy (Hartree): 0.162477
Internal energy at 0 K (Hartree): -382.080708
Internal energy at 298.15 K (Hartree): -382.072877
Enthalpy at 298.15 K (Hartree): -382.071932
Free energy at 298.15 K (Hartree): -382.112965
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1871.766475668
Atomization energy at 298.15 K (kcal/mol): -1883.7393473881
Atomization enthalpy at 298.15 K (kcal/mol): -1894.407627897
Atomization free energy at 298.15 K (kcal/mol): -1742.392945138