Molecule SMILES: N#CC1CCCC2CN12
Rotational constants A, B, C (GHz): 2.99066, 1.39655, 1.06755
Dipole moment mu (Debye): 4.7086
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1139.2966
Zero-point vibrational energy (Hartree): 0.16207
Internal energy at 0 K (Hartree): -382.066853
Internal energy at 298.15 K (Hartree): -382.059019
Enthalpy at 298.15 K (Hartree): -382.058075
Free energy at 298.15 K (Hartree): -382.099268
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1863.072338473
Atomization energy at 298.15 K (kcal/mol): -1875.043327666
Atomization enthalpy at 298.15 K (kcal/mol): -1885.712235684
Atomization free energy at 298.15 K (kcal/mol): -1733.797954365