Molecule SMILES: C#CC1(CN1)C1CCC1
Rotational constants A, B, C (GHz): 2.76435, 1.27536, 0.99596
Dipole moment mu (Debye): 1.0167
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1246.7319
Zero-point vibrational energy (Hartree): 0.170866
Internal energy at 0 K (Hartree): -365.940976
Internal energy at 298.15 K (Hartree): -365.932146
Enthalpy at 298.15 K (Hartree): -365.931202
Free energy at 298.15 K (Hartree): -365.974575
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1932.687559424
Atomization energy at 298.15 K (kcal/mol): -1944.922729906
Atomization enthalpy at 298.15 K (kcal/mol): -1956.184633929
Atomization free energy at 298.15 K (kcal/mol): -1797.7787720051