Molecule SMILES: N#CC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 4.30196, 1.08501, 1.07839
Dipole moment mu (Debye): 4.656
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1171.6477
Zero-point vibrational energy (Hartree): 0.149482
Internal energy at 0 K (Hartree): -364.772986
Internal energy at 298.15 K (Hartree): -364.765733
Enthalpy at 298.15 K (Hartree): -364.764789
Free energy at 298.15 K (Hartree): -364.804636
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1827.614942428
Atomization energy at 298.15 K (kcal/mol): -1839.0625891151
Atomization enthalpy at 298.15 K (kcal/mol): -1849.138501128
Atomization free energy at 298.15 K (kcal/mol): -1704.85410174