Molecule SMILES: C#CCN1CC12CCC2
Rotational constants A, B, C (GHz): 3.07644, 1.19542, 1.01614
Dipole moment mu (Debye): 0.9227
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1241.991
Zero-point vibrational energy (Hartree): 0.169609
Internal energy at 0 K (Hartree): -365.931616
Internal energy at 298.15 K (Hartree): -365.922601
Enthalpy at 298.15 K (Hartree): -365.921657
Free energy at 298.15 K (Hartree): -365.965472
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1926.814075184
Atomization energy at 298.15 K (kcal/mol): -1938.933156501
Atomization enthalpy at 298.15 K (kcal/mol): -1950.195060524
Atomization free energy at 298.15 K (kcal/mol): -1792.066557578