Molecule SMILES: N#CC1CN1CC1CN1
Rotational constants A, B, C (GHz): 3.84743, 0.86821, 0.76593
Dipole moment mu (Debye): 1.5887
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1469.4808
Zero-point vibrational energy (Hartree): 0.148172
Internal energy at 0 K (Hartree): -398.074449
Internal energy at 298.15 K (Hartree): -398.065745
Enthalpy at 298.15 K (Hartree): -398.064801
Free energy at 298.15 K (Hartree): -398.108971
Heat capacity at 298.15 K (cal/mol K): 31.489
Atomization energy at 0 K (kcal/mol): -1719.234725493
Atomization energy at 298.15 K (kcal/mol): -1729.770601603
Atomization enthalpy at 298.15 K (kcal/mol): -1739.846513616
Atomization free energy at 298.15 K (kcal/mol): -1597.659876815