Molecule SMILES: CCC1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 4.78136, 0.92659, 0.87351
Dipole moment mu (Debye): 1.6622
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1397.6654
Zero-point vibrational energy (Hartree): 0.169648
Internal energy at 0 K (Hartree): -365.938905
Internal energy at 298.15 K (Hartree): -365.929785
Enthalpy at 298.15 K (Hartree): -365.928841
Free energy at 298.15 K (Hartree): -365.97267
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1931.387988285
Atomization energy at 298.15 K (kcal/mol): -1943.4411811571
Atomization enthalpy at 298.15 K (kcal/mol): -1954.70308518
Atomization free energy at 298.15 K (kcal/mol): -1796.5833673601