Molecule SMILES: CCC1(CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.35352, 1.50935, 1.15423
Dipole moment mu (Debye): 1.7486
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1156.953
Zero-point vibrational energy (Hartree): 0.169487
Internal energy at 0 K (Hartree): -365.930783
Internal energy at 298.15 K (Hartree): -365.921775
Enthalpy at 298.15 K (Hartree): -365.92083
Free energy at 298.15 K (Hartree): -365.964055
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1926.2913601871
Atomization energy at 298.15 K (kcal/mol): -1938.4148340671
Atomization enthalpy at 298.15 K (kcal/mol): -1949.676110581
Atomization free energy at 298.15 K (kcal/mol): -1791.1773773251