Molecule SMILES: CCC1(CCC1C)C#C
Rotational constants A, B, C (GHz): 1.91261, 1.33928, 1.18197
Dipole moment mu (Debye): 0.6626
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1277.6659
Zero-point vibrational energy (Hartree): 0.20376
Internal energy at 0 K (Hartree): -351.123226
Internal energy at 298.15 K (Hartree): -351.112972
Enthalpy at 298.15 K (Hartree): -351.112027
Free energy at 298.15 K (Hartree): -351.15775
Heat capacity at 298.15 K (cal/mol K): 39.169
Atomization energy at 0 K (kcal/mol): -2195.312626104
Atomization energy at 298.15 K (kcal/mol): -2209.3205095111
Atomization enthalpy at 298.15 K (kcal/mol): -2222.36077404
Atomization free energy at 298.15 K (kcal/mol): -2041.2359487711