Molecule SMILES: C#CCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.66485, 0.99234, 0.93091
Dipole moment mu (Debye): 1.5574
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1286.0434
Zero-point vibrational energy (Hartree): 0.146279
Internal energy at 0 K (Hartree): -364.665347
Internal energy at 298.15 K (Hartree): -364.657268
Enthalpy at 298.15 K (Hartree): -364.656324
Free energy at 298.15 K (Hartree): -364.698259
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1760.070501177
Atomization energy at 298.15 K (kcal/mol): -1770.99982543
Atomization enthalpy at 298.15 K (kcal/mol): -1781.075737443
Atomization free energy at 298.15 K (kcal/mol): -1638.101576847