Molecule SMILES: CC1C=CC(C#C)C1C
Rotational constants A, B, C (GHz): 2.08602, 1.53588, 1.26539
Dipole moment mu (Debye): 0.6374
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1147.7977
Zero-point vibrational energy (Hartree): 0.181786
Internal energy at 0 K (Hartree): -349.9377
Internal energy at 298.15 K (Hartree): -349.92841
Enthalpy at 298.15 K (Hartree): -349.927466
Free energy at 298.15 K (Hartree): -349.971238
Heat capacity at 298.15 K (cal/mol K): 36.083
Atomization energy at 0 K (kcal/mol): -2079.2360112841
Atomization energy at 298.15 K (kcal/mol): -2092.0717078791
Atomization enthalpy at 298.15 K (kcal/mol): -2103.926607907
Atomization free energy at 298.15 K (kcal/mol): -1937.9115718491