Molecule SMILES: N#CC12CN1CCCC2
Rotational constants A, B, C (GHz): 2.99042, 1.33343, 1.14608
Dipole moment mu (Debye): 5.1798
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1129.7883
Zero-point vibrational energy (Hartree): 0.161732
Internal energy at 0 K (Hartree): -382.070041
Internal energy at 298.15 K (Hartree): -382.062139
Enthalpy at 298.15 K (Hartree): -382.061194
Free energy at 298.15 K (Hartree): -382.10238
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1865.072837165
Atomization energy at 298.15 K (kcal/mol): -1877.001155746
Atomization enthalpy at 298.15 K (kcal/mol): -1887.669436255
Atomization free energy at 298.15 K (kcal/mol): -1735.750762373