Molecule SMILES: CC#CCC1C2CC1C2
Rotational constants A, B, C (GHz): 4.45152, 0.7466, 0.71615
Dipole moment mu (Debye): 0.1427
Isotropic polarizability alpha (Bohr^3): 92.13
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1685.268
Zero-point vibrational energy (Hartree): 0.182609
Internal energy at 0 K (Hartree): -349.880249
Internal energy at 298.15 K (Hartree): -349.871081
Enthalpy at 298.15 K (Hartree): -349.870137
Free energy at 298.15 K (Hartree): -349.916665
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -2043.184991725
Atomization energy at 298.15 K (kcal/mol): -2056.0972444181
Atomization enthalpy at 298.15 K (kcal/mol): -2067.952144446
Atomization free energy at 298.15 K (kcal/mol): -1903.6665231921