Molecule SMILES: CCC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.39812, 0.662, 0.62497
Dipole moment mu (Debye): 0.789
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1853.479
Zero-point vibrational energy (Hartree): 0.204256
Internal energy at 0 K (Hartree): -351.122232
Internal energy at 298.15 K (Hartree): -351.112065
Enthalpy at 298.15 K (Hartree): -351.111121
Free energy at 298.15 K (Hartree): -351.157917
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -2194.688882158
Atomization energy at 298.15 K (kcal/mol): -2208.7513588481
Atomization enthalpy at 298.15 K (kcal/mol): -2221.792250886
Atomization free energy at 298.15 K (kcal/mol): -2041.3407427741